Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1112. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Jan-2016 ****************************************** %chk=H:\Transition structures experiment\OTCABTS(f)ii.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) hf/3-21g geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41266 -0.00208 0.2777 H -1.80376 -0.00224 1.27996 C -0.97492 -1.20764 -0.2563 H -1.29732 -2.12758 0.19928 H -0.8218 -1.27906 -1.31724 C -0.97913 1.20449 -0.25711 H -0.82577 1.27618 -1.3179 H -1.3041 2.12374 0.19795 C 1.4128 0.00237 -0.27766 H 1.80435 0.00325 -1.27973 C 0.9789 -1.20464 0.25628 H 1.30376 -2.12381 -0.1995 H 0.82507 -1.27728 1.31694 C 0.97516 1.20751 0.25711 H 0.82109 1.27874 1.31786 H 1.29675 2.12799 -0.1979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412659 -0.002082 0.277702 2 1 0 -1.803757 -0.002242 1.279965 3 6 0 -0.974923 -1.207644 -0.256296 4 1 0 -1.297318 -2.127584 0.199280 5 1 0 -0.821805 -1.279065 -1.317244 6 6 0 -0.979130 1.204490 -0.257110 7 1 0 -0.825775 1.276180 -1.317901 8 1 0 -1.304100 2.123743 0.197953 9 6 0 1.412796 0.002372 -0.277664 10 1 0 1.804351 0.003253 -1.279729 11 6 0 0.978900 -1.204638 0.256279 12 1 0 1.303760 -2.123806 -0.199499 13 1 0 0.825072 -1.277278 1.316945 14 6 0 0.975159 1.207507 0.257112 15 1 0 0.821085 1.278736 1.317856 16 1 0 1.296754 2.127985 -0.197897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075867 0.000000 3 C 1.389297 2.121334 0.000000 4 H 2.130073 2.437507 1.076001 0.000000 5 H 2.126887 3.056142 1.074317 1.801650 0.000000 6 C 1.389168 2.121040 2.412138 3.378203 2.704936 7 H 2.127049 3.056095 2.705297 3.756301 2.555248 8 H 2.130088 2.437257 3.378289 4.251333 3.756000 9 C 2.879522 3.573855 2.676901 3.479785 2.777814 10 H 3.574181 4.423857 3.199695 4.043301 2.922746 11 C 2.676967 3.199511 2.019942 2.456877 2.392499 12 H 3.479708 4.043082 2.456619 2.631472 2.545775 13 H 2.777335 2.921956 2.391635 2.544943 3.106631 14 C 2.676790 3.198765 3.146325 4.036128 3.448292 15 H 2.777054 2.920982 3.447562 4.164356 4.023082 16 H 3.479123 4.041672 4.036130 4.999683 4.165239 6 7 8 9 10 6 C 0.000000 7 H 1.074214 0.000000 8 H 1.075971 1.801380 0.000000 9 C 2.677092 2.777747 3.479648 0.000000 10 H 3.199451 2.922219 4.042585 1.075849 0.000000 11 C 3.146641 3.448094 4.036535 1.389329 2.121247 12 H 4.036392 4.164811 5.000057 2.130406 2.437595 13 H 3.448473 4.023414 4.165628 2.127370 3.056381 14 C 2.020811 2.393480 2.457236 1.389195 2.121242 15 H 2.393074 3.107953 2.546494 2.127184 3.056324 16 H 2.456827 2.546588 2.630809 2.130272 2.437725 11 12 13 14 15 11 C 0.000000 12 H 1.076168 0.000000 13 H 1.074222 1.801487 0.000000 14 C 2.412148 3.378479 2.705537 0.000000 15 H 2.705365 3.756679 2.556017 1.074239 0.000000 16 H 3.378414 4.251797 3.756733 1.075982 1.801386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5912431 4.0332659 2.4716568 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7600414891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322087 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.89D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10056 -1.03229 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60680 Alpha occ. eigenvalues -- -0.57220 -0.52886 -0.50791 -0.50762 -0.50297 Alpha occ. eigenvalues -- -0.47897 -0.33718 -0.28106 Alpha virt. eigenvalues -- 0.14410 0.20682 0.28002 0.28796 0.30974 Alpha virt. eigenvalues -- 0.32779 0.33096 0.34107 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41870 0.53026 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57350 0.88000 0.88847 0.89360 Alpha virt. eigenvalues -- 0.93602 0.97949 0.98259 1.06970 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09172 1.12112 1.14699 1.20029 Alpha virt. eigenvalues -- 1.26124 1.28948 1.29566 1.31543 1.33171 Alpha virt. eigenvalues -- 1.34285 1.38373 1.40625 1.41955 1.43375 Alpha virt. eigenvalues -- 1.45968 1.48847 1.61253 1.62721 1.67690 Alpha virt. eigenvalues -- 1.77705 1.95849 2.00054 2.28249 2.30800 Alpha virt. eigenvalues -- 2.75431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303759 0.407682 0.438193 -0.044481 -0.049803 0.438621 2 H 0.407682 0.468848 -0.042388 -0.002381 0.002279 -0.042419 3 C 0.438193 -0.042388 5.373415 0.387650 0.397060 -0.112935 4 H -0.044481 -0.002381 0.387650 0.471792 -0.024057 0.003390 5 H -0.049803 0.002279 0.397060 -0.024057 0.474513 0.000549 6 C 0.438621 -0.042419 -0.112935 0.003390 0.000549 5.373103 7 H -0.049766 0.002278 0.000546 -0.000042 0.001861 0.397069 8 H -0.044480 -0.002383 0.003389 -0.000062 -0.000042 0.387636 9 C -0.052600 0.000009 -0.055824 0.001083 -0.006370 -0.055747 10 H 0.000009 0.000004 0.000217 -0.000016 0.000397 0.000215 11 C -0.055800 0.000218 0.093622 -0.010593 -0.021005 -0.018468 12 H 0.001084 -0.000016 -0.010593 -0.000291 -0.000565 0.000187 13 H -0.006381 0.000398 -0.021053 -0.000565 0.000960 0.000461 14 C -0.055791 0.000215 -0.018484 0.000188 0.000461 0.093160 15 H -0.006386 0.000398 0.000460 -0.000011 -0.000005 -0.020950 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010557 7 8 9 10 11 12 1 C -0.049766 -0.044480 -0.052600 0.000009 -0.055800 0.001084 2 H 0.002278 -0.002383 0.000009 0.000004 0.000218 -0.000016 3 C 0.000546 0.003389 -0.055824 0.000217 0.093622 -0.010593 4 H -0.000042 -0.000062 0.001083 -0.000016 -0.010593 -0.000291 5 H 0.001861 -0.000042 -0.006370 0.000397 -0.021005 -0.000565 6 C 0.397069 0.387636 -0.055747 0.000215 -0.018468 0.000187 7 H 0.474440 -0.024093 -0.006372 0.000397 0.000459 -0.000011 8 H -0.024093 0.471774 0.001081 -0.000016 0.000187 0.000000 9 C -0.006372 0.001081 5.303612 0.407689 0.438256 -0.044451 10 H 0.000397 -0.000016 0.407689 0.468737 -0.042387 -0.002379 11 C 0.000459 0.000187 0.438256 -0.042387 5.373175 0.387624 12 H -0.000011 0.000000 -0.044451 -0.002379 0.387624 0.471825 13 H -0.000005 -0.000011 -0.049714 0.002275 0.397053 -0.024081 14 C -0.020924 -0.010547 0.438647 -0.042371 -0.112924 0.003387 15 H 0.000954 -0.000559 -0.049752 0.002275 0.000550 -0.000042 16 H -0.000560 -0.000293 -0.044456 -0.002379 0.003387 -0.000062 13 14 15 16 1 C -0.006381 -0.055791 -0.006386 0.001082 2 H 0.000398 0.000215 0.000398 -0.000016 3 C -0.021053 -0.018484 0.000460 0.000187 4 H -0.000565 0.000188 -0.000011 0.000000 5 H 0.000960 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093160 -0.020950 -0.010557 7 H -0.000005 -0.020924 0.000954 -0.000560 8 H -0.000011 -0.010547 -0.000559 -0.000293 9 C -0.049714 0.438647 -0.049752 -0.044456 10 H 0.002275 -0.042371 0.002275 -0.002379 11 C 0.397053 -0.112924 0.000550 0.003387 12 H -0.024081 0.003387 -0.000042 -0.000062 13 H 0.474439 0.000559 0.001856 -0.000042 14 C 0.000559 5.372987 0.397082 0.387624 15 H 0.001856 0.397082 0.474422 -0.024092 16 H -0.000042 0.387624 -0.024092 0.471742 Mulliken charges: 1 1 C -0.224943 2 H 0.207274 3 C -0.433464 4 H 0.218396 5 H 0.223777 6 C -0.433315 7 H 0.223767 8 H 0.218419 9 C -0.225092 10 H 0.207333 11 C -0.433356 12 H 0.218382 13 H 0.223850 14 C -0.433270 15 H 0.223798 16 H 0.218445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017669 3 C 0.008709 6 C 0.008870 9 C -0.017759 11 C 0.008876 14 C 0.008973 APT charges: 1 1 C -0.373123 2 H 0.467226 3 C -0.980549 4 H 0.531881 5 H 0.401440 6 C -0.980348 7 H 0.401669 8 H 0.531892 9 C -0.373704 10 H 0.467430 11 C -0.980355 12 H 0.531833 13 H 0.401523 14 C -0.980278 15 H 0.401622 16 H 0.531840 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094103 3 C -0.047227 6 C -0.046787 9 C 0.093726 11 C -0.046999 14 C -0.046816 Electronic spatial extent (au): = 569.8870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 0.0013 Z= 0.0001 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3772 YY= -35.6430 ZZ= -36.8756 XY= -0.0144 XZ= -2.0209 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4119 YY= 3.3223 ZZ= 2.0897 XY= -0.0144 XZ= -2.0209 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= 0.0115 ZZZ= -0.0001 XYY= -0.0019 XXY= 0.0013 XXZ= -0.0054 XZZ= -0.0018 YZZ= 0.0013 YYZ= 0.0022 XYZ= 0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7103 YYYY= -308.1828 ZZZZ= -86.4983 XXXY= -0.0988 XXXZ= -13.2165 YYYX= -0.0302 YYYZ= -0.0239 ZZZX= -2.6441 ZZZY= -0.0060 XXYY= -111.4910 XXZZ= -73.4641 YYZZ= -68.8222 XXYZ= -0.0069 YYXZ= -4.0210 ZZXY= -0.0037 N-N= 2.317600414891D+02 E-N=-1.001860757737D+03 KE= 2.312268086308D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.883 -0.013 69.180 -7.396 -0.013 45.885 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103617 0.000087568 0.000159126 2 1 -0.000018960 -0.000018119 -0.000009138 3 6 -0.000010335 -0.000045634 -0.000129417 4 1 0.000021067 -0.000011830 -0.000020231 5 1 0.000045503 -0.000059386 0.000047356 6 6 -0.000149359 0.000001079 0.000023934 7 1 0.000115807 0.000010528 -0.000012308 8 1 -0.000002525 0.000014032 0.000016930 9 6 -0.000106304 0.000051451 -0.000065356 10 1 0.000006701 0.000009732 0.000002227 11 6 -0.000087857 -0.000205340 -0.000038296 12 1 -0.000004590 0.000119474 0.000053737 13 1 0.000021668 0.000015291 0.000028730 14 6 0.000096826 0.000044656 -0.000039210 15 1 -0.000076432 -0.000003287 -0.000007738 16 1 0.000045173 -0.000010215 -0.000010347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205340 RMS 0.000067517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3145 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412654 -0.009023 0.277704 2 1 0 -1.803752 -0.005132 1.279968 3 6 0 -0.997714 -1.204196 -0.259512 4 1 0 -1.297213 -2.128706 0.201453 5 1 0 -0.811289 -1.276651 -1.314472 6 6 0 -0.956351 1.208007 -0.253877 7 1 0 -0.836287 1.278569 -1.320668 8 1 0 -1.304191 2.122622 0.195802 9 6 0 1.412810 -0.004568 -0.277666 10 1 0 1.804368 0.000368 -1.279726 11 6 0 1.001679 -1.201117 0.259496 12 1 0 1.303688 -2.124911 -0.201664 13 1 0 0.814513 -1.274887 1.314142 14 6 0 0.952373 1.210956 0.253878 15 1 0 0.831592 1.281168 1.320635 16 1 0 1.296873 2.126874 -0.195739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.374487 2.111268 0.000000 4 H 2.124193 2.435024 1.075596 0.000000 5 H 2.122156 3.054973 1.073752 1.805588 0.000000 6 C 1.404263 2.131309 2.412565 3.384844 2.705444 7 H 2.131874 3.057316 2.704853 3.760163 2.555349 8 H 2.135974 2.439736 3.371789 4.251338 3.752191 9 C 2.879531 3.573863 2.692594 3.476455 2.764015 10 H 3.574200 4.423866 3.216127 4.043100 2.910953 11 C 2.692661 3.215927 2.065660 2.479656 2.402069 12 H 3.476390 4.042880 2.479418 2.631959 2.535945 13 H 2.763492 2.910113 2.401156 2.535049 3.090768 14 C 2.661253 3.182445 3.146326 4.027000 3.429054 15 H 2.790867 2.932791 3.467025 4.172724 4.023094 16 H 3.482491 4.041911 4.045396 4.999701 4.156909 6 7 8 9 10 6 C 0.000000 7 H 1.075842 0.000000 8 H 1.076905 1.797510 0.000000 9 C 2.661546 2.791546 3.482988 0.000000 10 H 3.183132 2.934029 4.042807 1.075856 0.000000 11 C 3.146635 3.467546 4.045780 1.374518 2.111180 12 H 4.027263 4.173168 5.000055 2.124508 2.435099 13 H 3.429199 4.023369 4.157241 2.122621 3.055199 14 C 1.975108 2.383919 2.434459 1.404293 2.131516 15 H 2.383523 3.123828 2.556337 2.132017 3.057551 16 H 2.434074 2.556454 2.630373 2.136165 2.440206 11 12 13 14 15 11 C 0.000000 12 H 1.075766 0.000000 13 H 1.073663 1.805409 0.000000 14 C 2.412583 3.385106 2.706026 0.000000 15 H 2.704938 3.760538 2.556120 1.075866 0.000000 16 H 3.371929 4.251794 3.752918 1.076913 1.797525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911690 4.0324367 2.4713272 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7589019152 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000001 -0.000012 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620528046 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-12 4.30D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046351 -0.003471891 0.000512814 2 1 -0.000068555 -0.000152147 -0.000023743 3 6 -0.012569503 0.001162381 -0.002318060 4 1 -0.000036643 0.000077929 -0.000009207 5 1 0.000538247 0.000101306 0.000542939 6 6 0.012529646 0.002359133 0.001574667 7 1 -0.000282660 0.000077774 0.000241358 8 1 0.000001805 -0.000179838 -0.000148233 9 6 -0.000039523 -0.003506826 -0.000418749 10 1 0.000057383 -0.000123733 0.000017156 11 6 0.012465735 0.001043628 0.002152393 12 1 0.000054974 0.000209621 0.000042812 13 1 -0.000472556 0.000175174 -0.000469531 14 6 -0.012589238 0.002365737 -0.001590959 15 1 0.000322101 0.000065590 -0.000260835 16 1 0.000042437 -0.000203839 0.000155180 ------------------------------------------------------------------- Cartesian Forces: Max 0.012589238 RMS 0.003774630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006038 at pt 1 Maximum DWI gradient std dev = 0.024197623 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 0.31442 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412472 -0.015521 0.278244 2 1 0 -1.805685 -0.007985 1.279606 3 6 0 -1.020604 -1.201624 -0.262983 4 1 0 -1.299615 -2.129721 0.202399 5 1 0 -0.799451 -1.274404 -1.310265 6 6 0 -0.933450 1.211952 -0.250444 7 1 0 -0.843199 1.280620 -1.321463 8 1 0 -1.304667 2.121340 0.193230 9 6 0 1.412600 -0.011067 -0.278164 10 1 0 1.806052 -0.002231 -1.279422 11 6 0 1.024458 -1.198476 0.262910 12 1 0 1.306480 -2.125613 -0.202555 13 1 0 0.803376 -1.272100 1.310124 14 6 0 0.929469 1.214855 0.250440 15 1 0 0.838858 1.283230 1.321456 16 1 0 1.297846 2.125448 -0.193151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.361370 2.102548 0.000000 4 H 2.118568 2.432744 1.075077 0.000000 5 H 2.117532 3.053482 1.072849 1.808282 0.000000 6 C 1.419741 2.142451 2.415182 3.392038 2.706131 7 H 2.136145 3.058176 2.704328 3.763097 2.555423 8 H 2.141268 2.442388 3.366143 4.251074 3.747909 9 C 2.879348 3.575474 2.708900 3.475017 2.748531 10 H 3.575667 4.426432 3.234451 4.045636 2.899658 11 C 2.708919 3.234292 2.111599 2.504435 2.409831 12 H 3.475105 4.045580 2.504541 2.637373 2.527157 13 H 2.748409 2.899331 2.409676 2.526883 3.071725 14 C 2.645617 3.167900 3.147342 4.019616 3.409013 15 H 2.800631 2.943229 3.484616 4.180142 4.018893 16 H 3.485942 4.043817 4.055798 5.000973 4.147962 6 7 8 9 10 6 C 0.000000 7 H 1.077006 0.000000 8 H 1.077792 1.792780 0.000000 9 C 2.645845 2.800992 3.486103 0.000000 10 H 3.168266 2.943808 4.044111 1.075825 0.000000 11 C 3.147554 3.484867 4.055966 1.361380 2.102541 12 H 4.019817 4.180371 5.001135 2.118557 2.432687 13 H 3.409172 4.019060 4.148101 2.117550 3.053469 14 C 1.929083 2.370139 2.411712 1.419761 2.142469 15 H 2.370027 3.132785 2.563206 2.136157 3.058176 16 H 2.411730 2.563376 2.631042 2.141283 2.442392 11 12 13 14 15 11 C 0.000000 12 H 1.075072 0.000000 13 H 1.072826 1.808258 0.000000 14 C 2.415231 3.392060 2.706248 0.000000 15 H 2.704409 3.763175 2.555602 1.077015 0.000000 16 H 3.366185 4.251081 3.748023 1.077801 1.792773 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5885392 4.0303913 2.4695245 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7433557348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000035 -0.000015 0.000005 Rot= 1.000000 0.000002 0.000058 -0.000003 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623935650 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.16D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-12 3.64D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020625 -0.005629603 0.000692029 2 1 -0.000165142 -0.000214775 -0.000036615 3 6 -0.022629101 0.001818562 -0.003948775 4 1 -0.000352133 0.000018811 -0.000005510 5 1 0.000828583 0.000254057 0.000684518 6 6 0.022823481 0.003852478 0.003373466 7 1 -0.000523973 0.000135408 0.000207567 8 1 0.000086376 -0.000251677 -0.000247348 9 6 -0.000021989 -0.005619926 -0.000700065 10 1 0.000160448 -0.000212867 0.000034995 11 6 0.022616916 0.001907939 0.003935260 12 1 0.000354720 0.000015496 0.000004971 13 1 -0.000828318 0.000252817 -0.000668249 14 6 -0.022813553 0.003793509 -0.003363346 15 1 0.000527885 0.000137448 -0.000212046 16 1 -0.000084826 -0.000257678 0.000249147 ------------------------------------------------------------------- Cartesian Forces: Max 0.022823481 RMS 0.006805218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016991 at pt 18 Maximum DWI gradient std dev = 0.017394079 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.62877 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412384 -0.021118 0.278929 2 1 0 -1.808177 -0.010170 1.279190 3 6 0 -1.043558 -1.199735 -0.266677 4 1 0 -1.305462 -2.130566 0.202290 5 1 0 -0.789146 -1.271803 -1.305670 6 6 0 -0.910362 1.215671 -0.246774 7 1 0 -0.848470 1.282293 -1.321187 8 1 0 -1.303545 2.119809 0.190905 9 6 0 1.412515 -0.016656 -0.278857 10 1 0 1.808498 -0.004395 -1.279027 11 6 0 1.047401 -1.196505 0.266605 12 1 0 1.312338 -2.126442 -0.202435 13 1 0 0.793094 -1.269514 1.305555 14 6 0 0.906386 1.218508 0.246776 15 1 0 0.844162 1.284925 1.321184 16 1 0 1.296743 2.123905 -0.190828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.350132 2.095093 0.000000 4 H 2.113546 2.430744 1.074695 0.000000 5 H 2.112722 3.051499 1.072113 1.810524 0.000000 6 C 1.434586 2.153444 2.419158 3.399274 2.706194 7 H 2.139451 3.058342 2.703796 3.765292 2.554832 8 H 2.145498 2.444550 3.361004 4.250390 3.742643 9 C 2.879444 3.577766 2.726191 3.476710 2.734420 10 H 3.577931 4.429994 3.253907 4.051129 2.890465 11 C 2.726211 3.253774 2.157895 2.532306 2.418807 12 H 3.476811 4.051103 2.532422 2.648905 2.522652 13 H 2.734335 2.890199 2.418693 2.522408 3.053193 14 C 2.629524 3.153471 3.148621 4.013794 3.389184 15 H 2.807854 2.951937 3.501189 4.187886 4.013093 16 H 3.487286 4.044225 4.065630 5.002653 4.138193 6 7 8 9 10 6 C 0.000000 7 H 1.078255 0.000000 8 H 1.078712 1.787442 0.000000 9 C 2.629718 2.808162 3.487426 0.000000 10 H 3.153776 2.952426 4.044471 1.075776 0.000000 11 C 3.148807 3.501407 4.065785 1.350140 2.095083 12 H 4.013986 4.188099 5.002820 2.113545 2.430701 13 H 3.389341 4.013256 4.138338 2.112746 3.051498 14 C 1.882597 2.354166 2.387312 1.434603 2.153456 15 H 2.354069 3.138015 2.566555 2.139456 3.058331 16 H 2.387327 2.566703 2.628162 2.145497 2.444531 11 12 13 14 15 11 C 0.000000 12 H 1.074697 0.000000 13 H 1.072110 1.810518 0.000000 14 C 2.419207 3.399305 2.706307 0.000000 15 H 2.703874 3.765373 2.554997 1.078256 0.000000 16 H 3.361032 4.250392 3.742742 1.078713 1.787428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5851574 4.0263953 2.4666482 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7208948454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000001 -0.000011 0.000000 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628920437 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 5.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-12 3.34D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.91D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117070 -0.006016287 0.001166301 2 1 -0.000315020 -0.000205350 -0.000060124 3 6 -0.029211998 0.001527123 -0.005329309 4 1 -0.000878399 -0.000034155 -0.000124296 5 1 0.000922243 0.000291652 0.000776969 6 6 0.029330681 0.004543227 0.004774422 7 1 -0.000354113 0.000151350 0.000301508 8 1 0.000285363 -0.000272364 -0.000260327 9 6 -0.000114854 -0.006009775 -0.001175466 10 1 0.000311344 -0.000203262 0.000058255 11 6 0.029202137 0.001629267 0.005331046 12 1 0.000879551 -0.000030675 0.000125250 13 1 -0.000921654 0.000290648 -0.000776095 14 6 -0.029326833 0.004458534 -0.004767467 15 1 0.000357190 0.000153177 -0.000300841 16 1 -0.000282707 -0.000273108 0.000260172 ------------------------------------------------------------------- Cartesian Forces: Max 0.029330681 RMS 0.008726466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017529 at pt 28 Maximum DWI gradient std dev = 0.010913127 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.94310 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412219 -0.025604 0.279870 2 1 0 -1.811639 -0.011585 1.278598 3 6 0 -1.066696 -1.198614 -0.270724 4 1 0 -1.315840 -2.131399 0.200693 5 1 0 -0.780649 -1.269498 -1.300941 6 6 0 -0.887287 1.219039 -0.242787 7 1 0 -0.850504 1.283627 -1.319642 8 1 0 -1.300309 2.118255 0.189021 9 6 0 1.412352 -0.021139 -0.279804 10 1 0 1.811928 -0.005791 -1.278450 11 6 0 1.070532 -1.195303 0.270653 12 1 0 1.322726 -2.127237 -0.200831 13 1 0 0.784599 -1.267220 1.300828 14 6 0 0.883313 1.221808 0.242794 15 1 0 0.846221 1.286271 1.319647 16 1 0 1.293525 2.122344 -0.188945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.341078 2.089108 0.000000 4 H 2.109486 2.429260 1.074428 0.000000 5 H 2.108344 3.049476 1.071539 1.812239 0.000000 6 C 1.448400 2.164134 2.424462 3.406724 2.706266 7 H 2.141973 3.058137 2.703421 3.767009 2.554148 8 H 2.148700 2.446397 3.356719 4.249699 3.737232 9 C 2.879489 3.580897 2.744487 3.482400 2.722200 10 H 3.581045 4.434948 3.274877 4.060667 2.884253 11 C 2.744510 3.274760 2.204732 2.564360 2.429461 12 H 3.482508 4.060657 2.564481 2.668946 2.523914 13 H 2.722127 2.884019 2.429357 2.523678 3.036315 14 C 2.612830 3.139572 3.150346 4.010243 3.370236 15 H 2.811175 2.958097 3.516132 4.196074 4.005763 16 H 3.486333 4.043436 4.075057 5.005490 4.128355 6 7 8 9 10 6 C 0.000000 7 H 1.079417 0.000000 8 H 1.079646 1.781851 0.000000 9 C 2.612997 2.811440 3.486450 0.000000 10 H 3.139836 2.958520 4.043645 1.075728 0.000000 11 C 3.150512 3.516321 4.075196 1.341084 2.089098 12 H 4.010422 4.196267 5.005647 2.109483 2.429221 13 H 3.370377 4.005902 4.128487 2.108363 3.049473 14 C 1.835980 2.334770 2.361084 1.448416 2.164142 15 H 2.334689 3.137631 2.564782 2.141978 3.058124 16 H 2.361101 2.564914 2.621230 2.148695 2.446369 11 12 13 14 15 11 C 0.000000 12 H 1.074430 0.000000 13 H 1.071537 1.812234 0.000000 14 C 2.424511 3.406757 2.706371 0.000000 15 H 2.703500 3.767087 2.554304 1.079418 0.000000 16 H 3.356745 4.249698 3.737322 1.079646 1.781839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5809285 4.0202463 2.4626371 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6879051039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000001 -0.000006 0.000000 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634784350 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-12 3.20D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287237 -0.005152059 0.001592298 2 1 -0.000462327 -0.000115256 -0.000087980 3 6 -0.032426941 0.000796221 -0.006264636 4 1 -0.001559432 -0.000070303 -0.000308490 5 1 0.000775538 0.000258699 0.000796437 6 6 0.032016340 0.004403329 0.005695891 7 1 -0.000003354 0.000127404 0.000400533 8 1 0.000569211 -0.000261944 -0.000218104 9 6 -0.000285553 -0.005147138 -0.001601200 10 1 0.000459014 -0.000112948 0.000086336 11 6 0.032420683 0.000907355 0.006267124 12 1 0.001560333 -0.000064826 0.000309265 13 1 -0.000775612 0.000257713 -0.000796043 14 6 -0.032013901 0.004309263 -0.005689458 15 1 0.000006115 0.000127904 -0.000399911 16 1 -0.000567351 -0.000263415 0.000217937 ------------------------------------------------------------------- Cartesian Forces: Max 0.032426941 RMS 0.009577495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014795 at pt 33 Maximum DWI gradient std dev = 0.007904806 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 1.25742 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411934 -0.028964 0.281032 2 1 0 -1.816077 -0.011983 1.277776 3 6 0 -1.090078 -1.198149 -0.275105 4 1 0 -1.331688 -2.132170 0.197416 5 1 0 -0.774538 -1.267769 -1.296306 6 6 0 -0.864558 1.221920 -0.238547 7 1 0 -0.849239 1.284559 -1.317069 8 1 0 -1.294723 2.116817 0.187662 9 6 0 1.412068 -0.024495 -0.280973 10 1 0 1.816339 -0.006168 -1.277641 11 6 0 1.093910 -1.194759 0.275037 12 1 0 1.338581 -2.127953 -0.197548 13 1 0 0.778488 -1.265500 1.296195 14 6 0 0.860586 1.224622 0.238558 15 1 0 0.844978 1.287202 1.317081 16 1 0 1.287950 2.120890 -0.187587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.334120 2.084588 0.000000 4 H 2.106397 2.428375 1.074266 0.000000 5 H 2.104497 3.047573 1.071104 1.813508 0.000000 6 C 1.460922 2.174198 2.430829 3.414410 2.706568 7 H 2.143803 3.057616 2.703244 3.768350 2.553505 8 H 2.151007 2.447845 3.353361 4.249159 3.732047 9 C 2.879385 3.584798 2.763735 3.492757 2.712542 10 H 3.584931 4.441242 3.297446 4.075016 2.881775 11 C 2.763760 3.297343 2.252215 2.601594 2.442447 12 H 3.492869 4.075019 2.601718 2.699325 2.532284 13 H 2.712477 2.881565 2.442348 2.532050 3.022079 14 C 2.595694 3.126289 3.152579 4.009465 3.352827 15 H 2.810577 2.961527 3.529373 4.205192 3.997563 16 H 3.482937 4.041215 4.083956 5.009916 4.118996 6 7 8 9 10 6 C 0.000000 7 H 1.080448 0.000000 8 H 1.080526 1.776323 0.000000 9 C 2.595838 2.810806 3.483038 0.000000 10 H 3.126519 2.961897 4.041396 1.075695 0.000000 11 C 3.152729 3.529539 4.084083 1.334125 2.084577 12 H 4.009632 4.205368 5.010065 2.106394 2.428338 13 H 3.352953 3.997680 4.119116 2.104513 3.047570 14 C 1.789904 2.312373 2.333229 1.460937 2.174205 15 H 2.312304 3.131952 2.557766 2.143809 3.057602 16 H 2.333245 2.557881 2.609794 2.151001 2.447813 11 12 13 14 15 11 C 0.000000 12 H 1.074268 0.000000 13 H 1.071102 1.813504 0.000000 14 C 2.430879 3.414444 2.706666 0.000000 15 H 2.703323 3.768425 2.553654 1.080449 0.000000 16 H 3.353387 4.249157 3.732131 1.080527 1.776312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5763217 4.0112311 2.4574205 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6421907149 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640937829 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-02 8.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-05 9.56D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-07 8.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-12 2.99D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486758 -0.003734987 0.001854147 2 1 -0.000580600 0.000022045 -0.000120099 3 6 -0.033111418 0.000097743 -0.006697479 4 1 -0.002269800 -0.000076135 -0.000508634 5 1 0.000473672 0.000167072 0.000742336 6 6 0.031439712 0.003654419 0.006025148 7 1 0.000370174 0.000078915 0.000467308 8 1 0.000839754 -0.000223745 -0.000149772 9 6 -0.000487539 -0.003731616 -0.001862401 10 1 0.000577399 0.000024567 0.000118670 11 6 0.033107962 0.000210171 0.006699919 12 1 0.002270450 -0.000068441 0.000509338 13 1 -0.000473696 0.000166770 -0.000742094 14 6 -0.031436902 0.003561137 -0.006019195 15 1 -0.000367580 0.000078101 -0.000466765 16 1 -0.000838348 -0.000226017 0.000149574 ------------------------------------------------------------------- Cartesian Forces: Max 0.033111418 RMS 0.009583274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0033543270 Current lowest Hessian eigenvalue = 0.0004183440 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011661 at pt 45 Maximum DWI gradient std dev = 0.006466324 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 1.57171 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411520 -0.031280 0.282356 2 1 0 -1.821477 -0.011166 1.276652 3 6 0 -1.113854 -1.198148 -0.279775 4 1 0 -1.353768 -2.132716 0.192368 5 1 0 -0.771274 -1.266894 -1.291962 6 6 0 -0.842655 1.224194 -0.234201 7 1 0 -0.845033 1.285014 -1.313798 8 1 0 -1.286970 2.115579 0.186801 9 6 0 1.411653 -0.026810 -0.282302 10 1 0 1.821711 -0.005329 -1.276528 11 6 0 1.117684 -1.194678 0.279708 12 1 0 1.360665 -2.128424 -0.192494 13 1 0 0.775225 -1.264626 1.291852 14 6 0 0.838686 1.226830 0.234216 15 1 0 0.840794 1.287647 1.313815 16 1 0 1.280206 2.119631 -0.186728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.328976 2.081375 0.000000 4 H 2.104154 2.428044 1.074194 0.000000 5 H 2.101221 3.045908 1.070799 1.814437 0.000000 6 C 1.471955 2.183319 2.437902 3.422285 2.707300 7 H 2.145051 3.056788 2.703250 3.769379 2.553067 8 H 2.152591 2.448779 3.350888 4.248824 3.727440 9 C 2.879091 3.589389 2.783922 3.508234 2.705991 10 H 3.589509 4.448773 3.321728 4.094765 2.883636 11 C 2.783949 3.321635 2.300607 2.644923 2.458357 12 H 3.508348 4.094777 2.645047 2.741584 2.548769 13 H 2.705933 2.883445 2.458261 2.548540 3.011271 14 C 2.578485 3.113804 3.155490 4.011877 3.337641 15 H 2.806492 2.962428 3.541095 4.215759 3.989300 16 H 3.477334 4.037600 4.092412 5.016372 4.110798 6 7 8 9 10 6 C 0.000000 7 H 1.081312 0.000000 8 H 1.081308 1.771143 0.000000 9 C 2.578610 2.806688 3.477421 0.000000 10 H 3.114004 2.962751 4.037757 1.075683 0.000000 11 C 3.155625 3.541241 4.092529 1.328980 2.081364 12 H 4.012032 4.215920 5.016513 2.104150 2.428009 13 H 3.337753 3.989399 4.110909 2.101235 3.045905 14 C 1.745373 2.287934 2.304460 1.471970 2.183324 15 H 2.287877 3.121918 2.546176 2.145056 3.056774 16 H 2.304474 2.546274 2.594211 2.152585 2.448744 11 12 13 14 15 11 C 0.000000 12 H 1.074196 0.000000 13 H 1.070797 1.814433 0.000000 14 C 2.437952 3.422320 2.707393 0.000000 15 H 2.703328 3.769453 2.553209 1.081313 0.000000 16 H 3.350913 4.248821 3.727519 1.081308 1.771133 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5719883 3.9981745 2.4508087 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5790425403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646949487 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 7.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-10 6.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-12 3.01D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000621553 -0.002307431 0.001911884 2 1 -0.000657293 0.000170303 -0.000154295 3 6 -0.032137912 -0.000308656 -0.006664380 4 1 -0.002894392 -0.000038493 -0.000682270 5 1 0.000109512 0.000041228 0.000641314 6 6 0.028325533 0.002581758 0.005729978 7 1 0.000642687 0.000017489 0.000473726 8 1 0.001005907 -0.000173537 -0.000087638 9 6 -0.000624892 -0.002305296 -0.001919353 10 1 0.000654097 0.000172933 0.000153051 11 6 0.032136111 -0.000199983 0.006666536 12 1 0.002894669 -0.000028837 0.000682907 13 1 -0.000109230 0.000041889 -0.000641098 14 6 -0.028321265 0.002497272 -0.005724511 15 1 -0.000640236 0.000015721 -0.000473277 16 1 -0.001004848 -0.000176358 0.000087427 ------------------------------------------------------------------- Cartesian Forces: Max 0.032137912 RMS 0.008989731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008740 at pt 33 Maximum DWI gradient std dev = 0.005524260 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 1.88599 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411035 -0.032695 0.283770 2 1 0 -1.827822 -0.009007 1.275153 3 6 0 -1.138282 -1.198385 -0.284674 4 1 0 -1.382675 -2.132749 0.185562 5 1 0 -0.771219 -1.267113 -1.288041 6 6 0 -0.822228 1.225767 -0.229984 7 1 0 -0.838641 1.284886 -1.310242 8 1 0 -1.277683 2.114551 0.186280 9 6 0 1.411165 -0.028223 -0.283722 10 1 0 1.828027 -0.003145 -1.275040 11 6 0 1.142110 -1.194832 0.284609 12 1 0 1.389573 -2.128362 -0.185683 13 1 0 0.775174 -1.264836 1.287933 14 6 0 0.818263 1.228342 0.230003 15 1 0 0.834424 1.287501 1.310263 16 1 0 1.270926 2.118577 -0.186209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.325276 2.079218 0.000000 4 H 2.102541 2.428095 1.074191 0.000000 5 H 2.098510 3.044538 1.070610 1.815135 0.000000 6 C 1.481338 2.191192 2.445279 3.430220 2.708604 7 H 2.145816 3.055635 2.703370 3.770097 2.552986 8 H 2.153591 2.449040 3.349145 4.248598 3.723678 9 C 2.878694 3.594649 2.805166 3.529136 2.703018 10 H 3.594758 4.457438 3.347896 4.120337 2.890304 11 C 2.805194 3.347814 2.350379 2.695188 2.477757 12 H 3.529250 4.120356 2.695311 2.796998 2.574094 13 H 2.702966 2.890132 2.477664 2.573870 3.004493 14 C 2.561811 3.102441 3.159425 4.017840 3.325388 15 H 2.799767 2.961371 3.551763 4.228308 3.981875 16 H 3.470124 4.032918 4.100757 5.025294 4.104544 6 7 8 9 10 6 C 0.000000 7 H 1.081999 0.000000 8 H 1.081967 1.766544 0.000000 9 C 2.561918 2.799933 3.470199 0.000000 10 H 3.102615 2.961651 4.033054 1.075693 0.000000 11 C 3.159546 3.551890 4.100863 1.325280 2.079207 12 H 4.017985 4.228454 5.025427 2.102537 2.428062 13 H 3.325488 3.981958 4.104646 2.098522 3.044535 14 C 1.703763 2.262937 2.276020 1.481352 2.191196 15 H 2.262890 3.109051 2.531471 2.145821 3.055619 16 H 2.276032 2.531553 2.575688 2.153584 2.449003 11 12 13 14 15 11 C 0.000000 12 H 1.074193 0.000000 13 H 1.070608 1.815132 0.000000 14 C 2.445329 3.430255 2.708692 0.000000 15 H 2.703445 3.770167 2.553123 1.082000 0.000000 16 H 3.349170 4.248595 3.723754 1.081967 1.766536 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5686431 3.9793339 2.4424206 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4870688143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000032 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652529417 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 7.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-10 6.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-12 3.10D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575642 -0.001148094 0.001784700 2 1 -0.000690301 0.000299687 -0.000185023 3 6 -0.030180431 -0.000384906 -0.006257776 4 1 -0.003348344 0.000047084 -0.000801979 5 1 -0.000247304 -0.000091641 0.000519887 6 6 0.023427482 0.001433934 0.004868609 7 1 0.000754708 -0.000049553 0.000417943 8 1 0.001017337 -0.000128350 -0.000054084 9 6 -0.000580712 -0.001146528 -0.001791309 10 1 0.000687116 0.000302294 0.000183936 11 6 0.030179121 -0.000283021 0.006259587 12 1 0.003348108 0.000058161 0.000802542 13 1 0.000247973 -0.000089984 -0.000519658 14 6 -0.023421451 0.001363922 -0.004863687 15 1 -0.000752409 -0.000051747 -0.000417579 16 1 -0.001016534 -0.000131257 0.000053889 ------------------------------------------------------------------- Cartesian Forces: Max 0.030180431 RMS 0.008020519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006389 at pt 33 Maximum DWI gradient std dev = 0.005031378 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 2.20020 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410651 -0.033361 0.285195 2 1 0 -1.835093 -0.005459 1.273240 3 6 0 -1.163670 -1.198639 -0.289738 4 1 0 -1.418753 -2.131882 0.177135 5 1 0 -0.774717 -1.268612 -1.284642 6 6 0 -0.804110 1.226568 -0.226213 7 1 0 -0.831109 1.284024 -1.306865 8 1 0 -1.267897 2.113662 0.185806 9 6 0 1.410776 -0.028887 -0.285152 10 1 0 1.835264 0.000430 -1.273137 11 6 0 1.167497 -1.195000 0.289674 12 1 0 1.425646 -2.127375 -0.177250 13 1 0 0.778681 -1.266316 1.284535 14 6 0 0.800150 1.229089 0.226236 15 1 0 0.826914 1.286617 1.306891 16 1 0 1.261146 2.117660 -0.185736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.322656 2.077832 0.000000 4 H 2.101317 2.428263 1.074235 0.000000 5 H 2.096341 3.043471 1.070521 1.815712 0.000000 6 C 1.488909 2.197538 2.452538 3.437973 2.710545 7 H 2.146165 3.054127 2.703471 3.770410 2.553355 8 H 2.154058 2.448448 3.347887 4.248232 3.720917 9 C 2.878501 3.600667 2.827740 3.555634 2.704122 10 H 3.600765 4.467168 3.376159 4.151948 2.902172 11 C 2.827768 3.376086 2.402097 2.753017 2.501217 12 H 3.555747 4.151972 2.753137 2.866395 2.608714 13 H 2.704077 2.902017 2.501128 2.608497 3.002286 14 C 2.546547 3.092706 3.164914 4.027663 3.316847 15 H 2.791577 2.959202 3.562042 4.243289 3.976237 16 H 3.462249 4.027771 4.109548 5.037076 4.101118 6 7 8 9 10 6 C 0.000000 7 H 1.082515 0.000000 8 H 1.082495 1.762711 0.000000 9 C 2.546638 2.791717 3.462313 0.000000 10 H 3.092856 2.959442 4.027887 1.075715 0.000000 11 C 3.165022 3.562151 4.109645 1.322660 2.077822 12 H 4.027796 4.243420 5.037200 2.101313 2.428232 13 H 3.316935 3.976306 4.101212 2.096352 3.043468 14 C 1.666844 2.239291 2.249650 1.488922 2.197541 15 H 2.239253 3.095281 2.515764 2.146170 3.054110 16 H 2.249659 2.515831 2.556192 2.154051 2.448410 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.070519 1.815710 0.000000 14 C 2.452586 3.438008 2.710628 0.000000 15 H 2.703544 3.770477 2.553486 1.082515 0.000000 16 H 3.347910 4.248229 3.720989 1.082495 1.762704 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5669734 3.9524730 2.4316701 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3455073161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657511459 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 6.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-12 3.00D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252329 -0.000344767 0.001521753 2 1 -0.000684241 0.000390504 -0.000204860 3 6 -0.027696524 -0.000224595 -0.005587834 4 1 -0.003578888 0.000172274 -0.000855440 5 1 -0.000554802 -0.000207418 0.000396686 6 6 0.017604271 0.000400873 0.003614029 7 1 0.000710972 -0.000116566 0.000316203 8 1 0.000877712 -0.000097816 -0.000057052 9 6 -0.000258050 -0.000342798 -0.001527453 10 1 0.000681147 0.000392969 0.000203906 11 6 0.027694895 -0.000131145 0.005589304 12 1 0.003578036 0.000184045 0.000855916 13 1 0.000555821 -0.000204878 -0.000396430 14 6 -0.017596755 0.000348341 -0.003609724 15 1 -0.000708844 -0.000118687 -0.000315908 16 1 -0.000877078 -0.000100336 0.000056905 ------------------------------------------------------------------- Cartesian Forces: Max 0.027696524 RMS 0.006891813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004354 at pt 33 Maximum DWI gradient std dev = 0.004930113 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.51432 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410689 -0.033434 0.286541 2 1 0 -1.843222 -0.000599 1.270948 3 6 0 -1.190204 -1.198725 -0.294863 4 1 0 -1.461697 -2.129696 0.167420 5 1 0 -0.782085 -1.271466 -1.281854 6 6 0 -0.789207 1.226566 -0.223238 7 1 0 -0.823610 1.282248 -1.304136 8 1 0 -1.258899 2.112798 0.184987 9 6 0 1.410809 -0.028957 -0.286504 10 1 0 1.843358 0.005318 -1.270855 11 6 0 1.194029 -1.194997 0.294801 12 1 0 1.468578 -2.125048 -0.167530 13 1 0 0.786062 -1.269138 1.281749 14 6 0 0.785255 1.229043 0.223265 15 1 0 0.819440 1.284818 1.304166 16 1 0 1.252154 2.116769 -0.184918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.320814 2.076946 0.000000 4 H 2.100263 2.428248 1.074300 0.000000 5 H 2.094691 3.042682 1.070515 1.816267 0.000000 6 C 1.494561 2.202152 2.459261 3.445192 2.713094 7 H 2.146144 3.052272 2.703378 3.770145 2.554149 8 H 2.153987 2.446874 3.346813 4.247374 3.719168 9 C 2.879106 3.607655 2.851963 3.587539 2.709858 10 H 3.607742 4.477909 3.406579 4.189308 2.919460 11 C 2.851992 3.406515 2.456071 2.818291 2.529173 12 H 3.587647 4.189334 2.818406 2.949360 2.652509 13 H 2.709819 2.919322 2.529089 2.652303 3.005187 14 C 2.533776 3.085215 3.172531 4.041415 3.312776 15 H 2.783312 2.956885 3.572611 4.260831 3.973282 16 H 3.454907 4.022953 4.119430 5.051890 4.101406 6 7 8 9 10 6 C 0.000000 7 H 1.082878 0.000000 8 H 1.082897 1.759766 0.000000 9 C 2.533853 2.783426 3.454961 0.000000 10 H 3.085343 2.957088 4.023051 1.075742 0.000000 11 C 3.172626 3.572703 4.119517 1.320817 2.076936 12 H 4.041536 4.260946 5.052003 2.100259 2.428219 13 H 3.312853 3.973338 4.101492 2.094701 3.042680 14 C 1.636551 2.219061 2.227342 1.494572 2.202153 15 H 2.219031 3.082670 2.501520 2.146148 3.052255 16 H 2.227349 2.501573 2.538155 2.153980 2.446835 11 12 13 14 15 11 C 0.000000 12 H 1.074301 0.000000 13 H 1.070514 1.816265 0.000000 14 C 2.459306 3.445226 2.713171 0.000000 15 H 2.703446 3.770207 2.554272 1.082879 0.000000 16 H 3.346835 4.247370 3.719236 1.082897 1.759760 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5675453 3.9154648 2.4179253 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1274136982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000066 0.000000 Rot= 1.000000 0.000000 0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661848796 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-02 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-10 5.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-12 2.85D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371126 0.000123566 0.001183900 2 1 -0.000648694 0.000434328 -0.000207592 3 6 -0.024996126 0.000034096 -0.004766066 4 1 -0.003568508 0.000313826 -0.000842869 5 1 -0.000790894 -0.000287897 0.000282751 6 6 0.011898020 -0.000391955 0.002252253 7 1 0.000567104 -0.000176936 0.000197265 8 1 0.000644771 -0.000082038 -0.000090086 9 6 0.000365690 0.000126991 -0.001188684 10 1 0.000645800 0.000436569 0.000206753 11 6 0.024993839 0.000118413 0.004767235 12 1 0.003567027 0.000325491 0.000843243 13 1 0.000792153 -0.000284671 -0.000282468 14 6 -0.011889650 -0.000427248 -0.002248621 15 1 -0.000565165 -0.000178667 -0.000197024 16 1 -0.000644242 -0.000083868 0.000090011 ------------------------------------------------------------------- Cartesian Forces: Max 0.024996126 RMS 0.005814979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002437 at pt 33 Maximum DWI gradient std dev = 0.005027905 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 2.82833 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411586 -0.033071 0.287711 2 1 0 -1.852042 0.005315 1.268424 3 6 0 -1.217746 -1.198524 -0.299881 4 1 0 -1.510007 -2.125918 0.157027 5 1 0 -0.793427 -1.275541 -1.279758 6 6 0 -0.778074 1.225805 -0.221306 7 1 0 -0.817110 1.279433 -1.302393 8 1 0 -1.251783 2.111858 0.183432 9 6 0 1.411699 -0.028590 -0.287679 10 1 0 1.852140 0.011262 -1.268341 11 6 0 1.221569 -1.194703 0.299820 12 1 0 1.516869 -2.121112 -0.157132 13 1 0 0.797423 -1.273168 1.279656 14 6 0 0.774132 1.228249 0.221337 15 1 0 0.812965 1.281983 1.302426 16 1 0 1.245045 2.115809 -0.183364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075767 0.000000 3 C 1.319514 2.076328 0.000000 4 H 2.099231 2.427827 1.074356 0.000000 5 H 2.093516 3.042119 1.070578 1.816859 0.000000 6 C 1.498400 2.205062 2.465127 3.451508 2.716116 7 H 2.145810 3.050174 2.702926 3.769141 2.555184 8 H 2.153400 2.444390 3.345650 4.245718 3.718264 9 C 2.881325 3.615884 2.877999 3.623936 2.720605 10 H 3.615960 4.489563 3.438851 4.231223 2.941942 11 C 2.878026 3.438796 2.511954 2.889474 2.561603 12 H 3.624037 4.231249 2.889579 3.043139 2.704209 13 H 2.720572 2.941821 2.561526 2.704017 3.013537 14 C 2.524420 3.080382 3.182526 4.058554 3.313532 15 H 2.776264 2.955217 3.583866 4.280412 3.973550 16 H 3.449244 4.019182 4.130825 5.069361 4.105936 6 7 8 9 10 6 C 0.000000 7 H 1.083120 0.000000 8 H 1.083191 1.757711 0.000000 9 C 2.524483 2.776357 3.449290 0.000000 10 H 3.080490 2.955387 4.019264 1.075767 0.000000 11 C 3.182609 3.583942 4.130903 1.319517 2.076319 12 H 4.058662 4.280512 5.069463 2.099227 2.427800 13 H 3.313599 3.973595 4.106014 2.093525 3.042117 14 C 1.614088 2.203729 2.210551 1.498410 2.205062 15 H 2.203706 3.072822 2.490789 2.145814 3.050157 16 H 2.210556 2.490830 2.523630 2.153393 2.444352 11 12 13 14 15 11 C 0.000000 12 H 1.074357 0.000000 13 H 1.070576 1.816858 0.000000 14 C 2.465168 3.451538 2.716186 0.000000 15 H 2.702989 3.769197 2.555299 1.083121 0.000000 16 H 3.345670 4.245713 3.718327 1.083192 1.757706 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706629 3.8675842 2.4008964 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8131385472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 0.000194 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665595805 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 2.70D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.91D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001191604 0.000343732 0.000835052 2 1 -0.000596825 0.000435860 -0.000192124 3 6 -0.022304831 0.000275265 -0.003905232 4 1 -0.003348449 0.000435608 -0.000774696 5 1 -0.000946664 -0.000324583 0.000185366 6 6 0.007304078 -0.000904694 0.001089443 7 1 0.000402227 -0.000223390 0.000092676 8 1 0.000407697 -0.000074571 -0.000136473 9 6 0.001187000 0.000349347 -0.000838970 10 1 0.000594223 0.000437847 0.000191390 11 6 0.022301939 0.000350465 0.003906161 12 1 0.003346460 0.000446469 0.000774960 13 1 0.000948018 -0.000320908 -0.000185067 14 6 -0.007295549 -0.000926099 -0.001086486 15 1 -0.000400483 -0.000224663 -0.000092478 16 1 -0.000407237 -0.000075685 0.000136478 ------------------------------------------------------------------- Cartesian Forces: Max 0.022304831 RMS 0.004934435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000855 at pt 33 Maximum DWI gradient std dev = 0.005251810 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 3.14233 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413727 -0.032419 0.288630 2 1 0 -1.861323 0.011915 1.265879 3 6 0 -1.245895 -1.197998 -0.304601 4 1 0 -1.561208 -2.120591 0.146712 5 1 0 -0.808453 -1.280476 -1.278373 6 6 0 -0.770434 1.224399 -0.220420 7 1 0 -0.811942 1.275588 -1.301695 8 1 0 -1.246860 2.110821 0.180897 9 6 0 1.413835 -0.027928 -0.288603 10 1 0 1.861382 0.017894 -1.265806 11 6 0 1.249713 -1.194082 0.304541 12 1 0 1.568043 -2.115619 -0.146813 13 1 0 0.812469 -1.278045 1.278275 14 6 0 0.766503 1.226821 0.220454 15 1 0 0.807825 1.278121 1.301732 16 1 0 1.240128 2.114759 -0.180828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.318585 2.075825 0.000000 4 H 2.098179 2.426971 1.074376 0.000000 5 H 2.092726 3.041715 1.070696 1.817499 0.000000 6 C 1.500850 2.206636 2.470052 3.456743 2.719396 7 H 2.145265 3.048033 2.702062 3.767402 2.556173 8 H 2.152424 2.441343 3.344248 4.243211 3.717871 9 C 2.885884 3.625557 2.905767 3.663280 2.736254 10 H 3.625623 4.502000 3.472388 4.275798 2.968828 11 C 2.905792 3.472340 2.568876 2.963884 2.597908 12 H 3.663372 4.275823 2.963979 3.142992 2.761454 13 H 2.736226 2.968723 2.597839 2.761279 3.027184 14 C 2.518678 3.078048 3.194554 4.077849 3.318661 15 H 2.771134 2.954473 3.595725 4.300888 3.976898 16 H 3.445826 4.016705 4.143669 5.088513 4.114476 6 7 8 9 10 6 C 0.000000 7 H 1.083282 0.000000 8 H 1.083412 1.756373 0.000000 9 C 2.518730 2.771208 3.445864 0.000000 10 H 3.078139 2.954614 4.016773 1.075790 0.000000 11 C 3.194625 3.595788 4.143736 1.318587 2.075817 12 H 4.077943 4.300973 5.088602 2.098175 2.426947 13 H 3.318719 3.976933 4.114546 2.092735 3.041713 14 C 1.598921 2.193355 2.199239 1.500858 2.206634 15 H 2.193338 3.066184 2.484229 2.145269 3.048017 16 H 2.199243 2.484260 2.513160 2.152417 2.441307 11 12 13 14 15 11 C 0.000000 12 H 1.074377 0.000000 13 H 1.070695 1.817498 0.000000 14 C 2.470089 3.456771 2.719458 0.000000 15 H 2.702119 3.767451 2.556278 1.083283 0.000000 16 H 3.344265 4.243205 3.717928 1.083412 1.756369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762891 3.8103519 2.3809291 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4052116258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000091 0.000000 Rot= 1.000000 0.000000 0.000176 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668852291 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-10 4.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.55D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002007101 0.000429401 0.000527617 2 1 -0.000540543 0.000411268 -0.000164549 3 6 -0.019771850 0.000448843 -0.003103231 4 1 -0.002997748 0.000506501 -0.000669528 5 1 -0.001026020 -0.000322476 0.000109990 6 6 0.004258010 -0.001190853 0.000283373 7 1 0.000276172 -0.000252286 0.000020134 8 1 0.000235218 -0.000068385 -0.000179349 9 6 0.002003424 0.000437290 -0.000530778 10 1 0.000538268 0.000413014 0.000163915 11 6 0.019768576 0.000515427 0.003103982 12 1 0.002995480 0.000516130 0.000669691 13 1 0.001027337 -0.000318594 -0.000109688 14 6 -0.004249790 -0.001203093 -0.000281030 15 1 -0.000274615 -0.000253212 -0.000019971 16 1 -0.000234818 -0.000068977 0.000179421 ------------------------------------------------------------------- Cartesian Forces: Max 0.019771850 RMS 0.004264205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000099 at pt 79 Maximum DWI gradient std dev = 0.005699796 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 3.45645 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417283 -0.031564 0.289273 2 1 0 -1.870873 0.018923 1.263485 3 6 0 -1.274281 -1.197175 -0.308891 4 1 0 -1.612978 -2.114027 0.137095 5 1 0 -0.826588 -1.285842 -1.277628 6 6 0 -0.765339 1.222466 -0.220390 7 1 0 -0.807781 1.270818 -1.301876 8 1 0 -1.243607 2.109738 0.177320 9 6 0 1.417385 -0.027060 -0.289251 10 1 0 1.870894 0.024932 -1.263421 11 6 0 1.278093 -1.193164 0.308833 12 1 0 1.619780 -2.108887 -0.137193 13 1 0 0.830627 -1.283343 1.277533 14 6 0 0.761421 1.224874 0.220427 15 1 0 0.803690 1.273337 1.301916 16 1 0 1.236882 2.113668 -0.177250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075817 0.000000 3 C 1.317914 2.075375 0.000000 4 H 2.097166 2.425848 1.074354 0.000000 5 H 2.092203 3.041414 1.070860 1.818169 0.000000 6 C 1.502458 2.207398 2.474170 3.460993 2.722704 7 H 2.144633 3.046061 2.700857 3.765124 2.556845 8 H 2.151249 2.438181 3.342606 4.240076 3.717626 9 C 2.893104 3.636721 2.935067 3.704092 2.756235 10 H 3.636778 4.515098 3.506678 4.321337 2.999123 11 C 2.935089 3.506637 2.626064 3.039042 2.637258 12 H 3.704172 4.321358 3.039126 3.244377 2.821827 13 H 2.756211 2.999032 2.637196 2.821673 3.045523 14 C 2.515974 3.077541 3.207893 4.097923 3.327106 15 H 2.767839 2.954373 3.607782 4.321033 3.982619 16 H 3.444453 4.015198 4.157517 5.108221 4.126186 6 7 8 9 10 6 C 0.000000 7 H 1.083399 0.000000 8 H 1.083589 1.755493 0.000000 9 C 2.516017 2.767898 3.444485 0.000000 10 H 3.077617 2.954490 4.015255 1.075817 0.000000 11 C 3.207952 3.607833 4.157575 1.317916 2.075368 12 H 4.098003 4.321105 5.108298 2.097162 2.425826 13 H 3.327155 3.982646 4.126247 2.092210 3.041412 14 C 1.589126 2.186759 2.192027 1.502464 2.207396 15 H 2.186746 3.062120 2.481070 2.144636 3.046046 16 H 2.192029 2.481094 2.505706 2.151242 2.438147 11 12 13 14 15 11 C 0.000000 12 H 1.074355 0.000000 13 H 1.070859 1.818168 0.000000 14 C 2.474201 3.461016 2.722758 0.000000 15 H 2.700907 3.765166 2.556938 1.083399 0.000000 16 H 3.342621 4.240070 3.717677 1.083589 1.755490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5842076 3.7466234 2.3587991 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9258481220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000101 0.000000 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671706578 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-10 4.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 2.45D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002638348 0.000466804 0.000286313 2 1 -0.000485117 0.000378091 -0.000134067 3 6 -0.017461725 0.000561630 -0.002413067 4 1 -0.002604237 0.000522832 -0.000549741 5 1 -0.001044248 -0.000296203 0.000057761 6 6 0.002522128 -0.001342883 -0.000204767 7 1 0.000204234 -0.000266413 -0.000022749 8 1 0.000140404 -0.000060820 -0.000211248 9 6 0.002635400 0.000476456 -0.000288842 10 1 0.000483150 0.000379622 0.000133531 11 6 0.017458276 0.000620321 0.002413682 12 1 0.002601928 0.000531109 0.000549823 13 1 0.001045446 -0.000292313 -0.000057472 14 6 -0.002514385 -0.001349956 0.000206598 15 1 -0.000202843 -0.000267146 0.000022880 16 1 -0.000140063 -0.000061130 0.000211363 ------------------------------------------------------------------- Cartesian Forces: Max 0.017461725 RMS 0.003739406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000455 at pt 70 Maximum DWI gradient std dev = 0.006139089 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 3.77070 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422187 -0.030533 0.289656 2 1 0 -1.880548 0.026234 1.261324 3 6 0 -1.302701 -1.196088 -0.312697 4 1 0 -1.663877 -2.106581 0.128534 5 1 0 -0.847234 -1.291315 -1.277396 6 6 0 -0.761794 1.220068 -0.221016 7 1 0 -0.804045 1.265211 -1.302741 8 1 0 -1.241240 2.108670 0.172711 9 6 0 1.422284 -0.026012 -0.289638 10 1 0 1.880531 0.032274 -1.261269 11 6 0 1.306508 -1.191982 0.312639 12 1 0 1.670642 -2.101278 -0.128630 13 1 0 0.851296 -1.288739 1.277305 14 6 0 0.757889 1.222466 0.221056 15 1 0 0.799982 1.267716 1.302784 16 1 0 1.234520 2.112596 -0.172638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.317431 2.074975 0.000000 4 H 2.096270 2.424677 1.074305 0.000000 5 H 2.091840 3.041179 1.071057 1.818847 0.000000 6 C 1.503632 2.207754 2.477659 3.464467 2.725854 7 H 2.144011 3.044397 2.699415 3.762558 2.557016 8 H 2.150026 2.435227 3.340782 4.236617 3.717250 9 C 2.902864 3.649235 2.965663 3.745401 2.779815 10 H 3.649282 4.528712 3.541416 4.366816 3.031971 11 C 2.965682 3.541381 2.683102 3.113450 2.678933 12 H 3.745469 4.366833 3.113522 3.344425 2.883644 13 H 2.779794 3.031894 2.678879 2.883511 3.067818 14 C 2.515441 3.078064 3.221852 4.117774 3.337794 15 H 2.765848 2.954359 3.619584 4.339971 3.989898 16 H 3.444534 4.014076 4.171870 5.127657 4.140145 6 7 8 9 10 6 C 0.000000 7 H 1.083492 0.000000 8 H 1.083745 1.754857 0.000000 9 C 2.515476 2.765895 3.444560 0.000000 10 H 3.078127 2.954455 4.014122 1.075851 0.000000 11 C 3.221901 3.619625 4.171918 1.317433 2.074968 12 H 4.117841 4.340030 5.127721 2.096267 2.424658 13 H 3.337834 3.989919 4.140196 2.091846 3.041178 14 C 1.582678 2.182527 2.187284 1.503637 2.207752 15 H 2.182517 3.059685 2.480091 2.144014 3.044384 16 H 2.187286 2.480109 2.499734 2.150020 2.435198 11 12 13 14 15 11 C 0.000000 12 H 1.074305 0.000000 13 H 1.071056 1.818846 0.000000 14 C 2.477686 3.464487 2.725901 0.000000 15 H 2.699457 3.762594 2.557097 1.083492 0.000000 16 H 3.340795 4.236610 3.717294 1.083745 1.754854 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942480 3.6791448 2.3353179 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4024016263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674219798 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.94D-08 4.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 2.37D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003010750 0.000493044 0.000110409 2 1 -0.000430225 0.000346163 -0.000106663 3 6 -0.015382897 0.000634844 -0.001843359 4 1 -0.002226897 0.000502813 -0.000433581 5 1 -0.001020761 -0.000260317 0.000024711 6 6 0.001609617 -0.001425999 -0.000494741 7 1 0.000172397 -0.000271956 -0.000047072 8 1 0.000099040 -0.000053115 -0.000233735 9 6 0.003008270 0.000503682 -0.000112420 10 1 0.000428522 0.000347499 0.000106219 11 6 0.015379410 0.000686405 0.001843863 12 1 0.002224709 0.000509820 0.000433609 13 1 0.001021806 -0.000256564 -0.000024447 14 6 -0.001602353 -0.001430405 0.000496164 15 1 -0.000171137 -0.000272601 0.000047175 16 1 -0.000098752 -0.000053313 0.000233868 ------------------------------------------------------------------- Cartesian Forces: Max 0.015382897 RMS 0.003301492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006339342 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 4.08504 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428232 -0.029319 0.289809 2 1 0 -1.890189 0.033858 1.259422 3 6 0 -1.331063 -1.194761 -0.316009 4 1 0 -1.713261 -2.098519 0.121190 5 1 0 -0.869912 -1.296717 -1.277557 6 6 0 -0.759098 1.217224 -0.222186 7 1 0 -0.800232 1.258775 -1.304179 8 1 0 -1.239173 2.107646 0.167036 9 6 0 1.428324 -0.024776 -0.289794 10 1 0 1.890134 0.039928 -1.259376 11 6 0 1.334862 -1.190561 0.315953 12 1 0 1.719986 -2.093058 -0.121284 13 1 0 0.873996 -1.294058 1.277471 14 6 0 0.755207 1.219615 0.222229 15 1 0 0.796197 1.261265 1.304224 16 1 0 1.232460 2.111567 -0.166960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317086 2.074636 0.000000 4 H 2.095535 2.423615 1.074243 0.000000 5 H 2.091568 3.040996 1.071274 1.819510 0.000000 6 C 1.504576 2.207914 2.480649 3.467346 2.728734 7 H 2.143448 3.043104 2.697796 3.759884 2.556580 8 H 2.148822 2.432637 3.338813 4.233047 3.716570 9 C 2.914768 3.662791 2.997293 3.786671 2.806313 10 H 3.662830 4.542601 3.576382 4.411732 3.066725 11 C 2.997308 3.576352 2.739809 3.186437 2.722420 12 H 3.786726 4.411745 3.186496 3.441804 2.945963 13 H 2.806295 3.066660 2.722374 2.945852 3.093442 14 C 2.516308 3.078946 3.235960 4.136854 3.349969 15 H 2.764548 2.953846 3.630765 4.357190 3.998097 16 H 3.445477 4.012777 4.186368 5.146371 4.155694 6 7 8 9 10 6 C 0.000000 7 H 1.083571 0.000000 8 H 1.083890 1.754345 0.000000 9 C 2.516337 2.764586 3.445498 0.000000 10 H 3.078997 2.953924 4.012814 1.075893 0.000000 11 C 3.236000 3.630799 4.186407 1.317087 2.074630 12 H 4.136909 4.357238 5.146423 2.095532 2.423599 13 H 3.350001 3.998113 4.155736 2.091573 3.040995 14 C 1.578174 2.179643 2.183850 1.504581 2.207912 15 H 2.179636 3.058162 2.480381 2.143451 3.043092 16 H 2.183851 2.480395 2.494101 2.148817 2.432612 11 12 13 14 15 11 C 0.000000 12 H 1.074243 0.000000 13 H 1.071274 1.819510 0.000000 14 C 2.480671 3.467362 2.728772 0.000000 15 H 2.697831 3.759913 2.556648 1.083572 0.000000 16 H 3.338823 4.233042 3.716606 1.083890 1.754343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063281 3.6099651 2.3111418 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8577311648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000120 0.000000 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676435493 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 4.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-10 3.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.29D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 9.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003138895 0.000513874 -0.000012629 2 1 -0.000374174 0.000317756 -0.000083787 3 6 -0.013523633 0.000681461 -0.001381930 4 1 -0.001891406 0.000466003 -0.000330617 5 1 -0.000972724 -0.000223926 0.000004932 6 6 0.001132317 -0.001465662 -0.000684340 7 1 0.000162466 -0.000273934 -0.000061810 8 1 0.000083386 -0.000046968 -0.000251158 9 6 0.003136685 0.000524745 0.000011045 10 1 0.000372692 0.000318904 0.000083426 11 6 0.013520204 0.000726625 0.001382339 12 1 0.001889421 0.000471905 0.000330612 13 1 0.000973614 -0.000220395 -0.000004701 14 6 -0.001125506 -0.001468710 0.000685442 15 1 -0.000161304 -0.000274544 0.000061889 16 1 -0.000083142 -0.000047137 0.000251288 ------------------------------------------------------------------- Cartesian Forces: Max 0.013523633 RMS 0.002919654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000572 at pt 69 Maximum DWI gradient std dev = 0.006349255 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 4.39941 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435151 -0.027908 0.289763 2 1 0 -1.899581 0.041829 1.257794 3 6 0 -1.359319 -1.193208 -0.318840 4 1 0 -1.760942 -2.089997 0.115126 5 1 0 -0.894291 -1.301980 -1.278025 6 6 0 -0.756842 1.213949 -0.223879 7 1 0 -0.795992 1.251449 -1.306166 8 1 0 -1.237119 2.106666 0.160188 9 6 0 1.435237 -0.023342 -0.289751 10 1 0 1.899490 0.047928 -1.257756 11 6 0 1.363111 -1.188913 0.318784 12 1 0 1.767626 -2.084384 -0.115218 13 1 0 0.898397 -1.299234 1.277944 14 6 0 0.752965 1.216333 0.223924 15 1 0 0.791987 1.253924 1.306212 16 1 0 1.230411 2.110583 -0.160109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075939 0.000000 3 C 1.316841 2.074361 0.000000 4 H 2.094958 2.422725 1.074178 0.000000 5 H 2.091350 3.040857 1.071503 1.820144 0.000000 6 C 1.505370 2.207957 2.483223 3.469755 2.731303 7 H 2.142958 3.042200 2.696015 3.757188 2.555476 8 H 2.147653 2.430461 3.336699 4.229468 3.715488 9 C 2.928307 3.676976 3.029682 3.827603 2.835190 10 H 3.677009 4.556421 3.611346 4.455815 3.102882 11 C 3.029694 3.611320 2.796106 3.257781 2.767390 12 H 3.827647 4.455823 3.257828 3.536083 3.008335 13 H 2.835174 3.102827 2.767352 3.008244 3.121973 14 C 2.518000 3.079667 3.249957 4.154923 3.363213 15 H 2.763405 2.952297 3.641066 4.372407 4.006802 16 H 3.446846 4.010865 4.200824 5.164186 4.172491 6 7 8 9 10 6 C 0.000000 7 H 1.083644 0.000000 8 H 1.084028 1.753905 0.000000 9 C 2.518022 2.763435 3.446863 0.000000 10 H 3.079708 2.952359 4.010895 1.075939 0.000000 11 C 3.249989 3.641092 4.200855 1.316842 2.074357 12 H 4.154966 4.372445 5.164227 2.094955 2.422712 13 H 3.363238 4.006814 4.172524 2.091354 3.040856 14 C 1.574817 2.177539 2.181098 1.505374 2.207955 15 H 2.177533 3.057156 2.481494 2.142960 3.042190 16 H 2.181099 2.481504 2.488234 2.147649 2.430440 11 12 13 14 15 11 C 0.000000 12 H 1.074178 0.000000 13 H 1.071503 1.820143 0.000000 14 C 2.483241 3.469767 2.731333 0.000000 15 H 2.696043 3.757211 2.555530 1.083644 0.000000 16 H 3.336708 4.229463 3.715518 1.084029 1.753903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203791 3.5404804 2.2867479 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3079078642 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678388556 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-12 2.22D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003077608 0.000525287 -0.000097455 2 1 -0.000316359 0.000291901 -0.000064713 3 6 -0.011868108 0.000707058 -0.001012012 4 1 -0.001602768 0.000424245 -0.000243398 5 1 -0.000912704 -0.000190965 -0.000006635 6 6 0.000869612 -0.001468072 -0.000825574 7 1 0.000162451 -0.000274550 -0.000071434 8 1 0.000076639 -0.000042942 -0.000266329 9 6 0.003075558 0.000535802 0.000096224 10 1 0.000315063 0.000292863 0.000064428 11 6 0.011864808 0.000746515 0.001012338 12 1 0.001601010 0.000429215 0.000243377 13 1 0.000913454 -0.000187699 0.000006828 14 6 -0.000863260 -0.001470402 0.000826419 15 1 -0.000161361 -0.000275147 0.000071492 16 1 -0.000076429 -0.000043110 0.000266443 ------------------------------------------------------------------- Cartesian Forces: Max 0.011868108 RMS 0.002580098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000548 at pt 68 Maximum DWI gradient std dev = 0.006293918 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 4.71379 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442673 -0.026299 0.289539 2 1 0 -1.908457 0.050163 1.256468 3 6 0 -1.387446 -1.191438 -0.321208 4 1 0 -1.806922 -2.081103 0.110369 5 1 0 -0.920175 -1.307095 -1.278757 6 6 0 -0.754796 1.210262 -0.226120 7 1 0 -0.791090 1.243144 -1.308724 8 1 0 -1.234988 2.105717 0.152013 9 6 0 1.442753 -0.021706 -0.289530 10 1 0 1.908329 0.056289 -1.256437 11 6 0 1.391230 -1.187050 0.321152 12 1 0 1.813566 -2.075343 -0.110461 13 1 0 0.924301 -1.304256 1.278680 14 6 0 0.750935 1.212641 0.226167 15 1 0 0.787117 1.245601 1.308772 16 1 0 1.228285 2.109630 -0.151930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.316667 2.074147 0.000000 4 H 2.094516 2.422012 1.074114 0.000000 5 H 2.091171 3.040759 1.071736 1.820736 0.000000 6 C 1.506042 2.207902 2.485448 3.471783 2.733584 7 H 2.142543 3.041697 2.694071 3.754511 2.553679 8 H 2.146518 2.428721 3.334429 4.225908 3.713959 9 C 2.942962 3.691326 3.062565 3.867999 2.866047 10 H 3.691351 4.569746 3.646040 4.498854 3.140024 11 C 3.062572 3.646018 2.851962 3.327452 2.813666 12 H 3.868032 4.498858 3.327488 3.627221 3.070580 13 H 2.866032 3.139979 2.813635 3.070508 3.153186 14 C 2.520100 3.079812 3.263723 4.171904 3.377347 15 H 2.761979 2.949225 3.650304 4.385449 4.015770 16 H 3.448347 4.008009 4.215181 5.181073 4.190421 6 7 8 9 10 6 C 0.000000 7 H 1.083711 0.000000 8 H 1.084163 1.753519 0.000000 9 C 2.520117 2.762002 3.448361 0.000000 10 H 3.079845 2.949274 4.008033 1.075989 0.000000 11 C 3.263747 3.650323 4.215204 1.316668 2.074143 12 H 4.171937 4.385478 5.181104 2.094514 2.422002 13 H 3.377365 4.015778 4.190445 2.091174 3.040758 14 C 1.572194 2.175927 2.178755 1.506044 2.207900 15 H 2.175923 3.056473 2.483305 2.142544 3.041689 16 H 2.178756 2.483313 2.481957 2.146514 2.428704 11 12 13 14 15 11 C 0.000000 12 H 1.074114 0.000000 13 H 1.071736 1.820735 0.000000 14 C 2.485461 3.471792 2.733608 0.000000 15 H 2.694093 3.754529 2.553722 1.083711 0.000000 16 H 3.334435 4.225905 3.713982 1.084163 1.753518 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362922 3.4716346 2.2624731 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7634434268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000122 0.000000 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680109024 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-12 2.15D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002887405 0.000523993 -0.000156628 2 1 -0.000257627 0.000267282 -0.000048578 3 6 -0.010399680 0.000715427 -0.000718039 4 1 -0.001357293 0.000382851 -0.000171046 5 1 -0.000848742 -0.000162307 -0.000013348 6 6 0.000714988 -0.001437043 -0.000938463 7 1 0.000166098 -0.000273984 -0.000077386 8 1 0.000071890 -0.000040924 -0.000279785 9 6 0.002885473 0.000533753 0.000155694 10 1 0.000256496 0.000268059 0.000048360 11 6 0.010396561 0.000749817 0.000718294 12 1 0.001355760 0.000387044 0.000171019 13 1 0.000849370 -0.000159318 0.000013503 14 6 -0.000709120 -0.001438977 0.000939100 15 1 -0.000165064 -0.000274575 0.000077427 16 1 -0.000071704 -0.000041097 0.000279877 ------------------------------------------------------------------- Cartesian Forces: Max 0.010399680 RMS 0.002276364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000511 at pt 68 Maximum DWI gradient std dev = 0.006262718 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 5.02819 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450548 -0.024494 0.289153 2 1 0 -1.916522 0.058845 1.255480 3 6 0 -1.415427 -1.189464 -0.323136 4 1 0 -1.851261 -2.071887 0.106942 5 1 0 -0.947465 -1.312070 -1.279743 6 6 0 -0.752826 1.206198 -0.228954 7 1 0 -0.785359 1.233775 -1.311889 8 1 0 -1.232786 2.104787 0.142350 9 6 0 1.450622 -0.019876 -0.289146 10 1 0 1.916357 0.064996 -1.255455 11 6 0 1.419202 -1.184984 0.323082 12 1 0 1.857865 -2.065987 -0.107033 13 1 0 0.951611 -1.309137 1.279669 14 6 0 0.748981 1.208571 0.229002 15 1 0 0.781421 1.236212 1.311938 16 1 0 1.226087 2.108694 -0.142264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316543 2.073982 0.000000 4 H 2.094180 2.421450 1.074053 0.000000 5 H 2.091023 3.040696 1.071969 1.821281 0.000000 6 C 1.506603 2.207748 2.487390 3.473503 2.735638 7 H 2.142207 3.041607 2.691971 3.751883 2.551204 8 H 2.145416 2.427434 3.331986 4.222366 3.711963 9 C 2.958249 3.705364 3.095695 3.907694 2.898598 10 H 3.705384 4.582117 3.680173 4.540632 3.177794 11 C 3.095700 3.680154 2.907360 3.395474 2.861173 12 H 3.907717 4.540633 3.395502 3.715298 3.132653 13 H 2.898585 3.177758 2.861149 3.132598 3.187018 14 C 2.522300 3.079031 3.277208 4.187787 3.392326 15 H 2.759920 2.944194 3.658348 4.396197 4.024873 16 H 3.449781 4.003943 4.229440 5.197060 4.209491 6 7 8 9 10 6 C 0.000000 7 H 1.083774 0.000000 8 H 1.084293 1.753186 0.000000 9 C 2.522313 2.759937 3.449791 0.000000 10 H 3.079056 2.944232 4.003961 1.076041 0.000000 11 C 3.277225 3.658363 4.229456 1.316544 2.073979 12 H 4.187812 4.396219 5.197083 2.094178 2.421442 13 H 3.392338 4.024877 4.209508 2.091026 3.040696 14 C 1.570080 2.174667 2.176720 1.506605 2.207747 15 H 2.174664 3.056023 2.485838 2.142208 3.041601 16 H 2.176720 2.485844 2.475293 2.145414 2.427421 11 12 13 14 15 11 C 0.000000 12 H 1.074052 0.000000 13 H 1.071968 1.821280 0.000000 14 C 2.487400 3.473510 2.735656 0.000000 15 H 2.691987 3.751896 2.551236 1.083775 0.000000 16 H 3.331991 4.222363 3.711981 1.084293 1.753185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539208 3.4040845 2.2385598 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2312496432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000112 0.000000 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681623561 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.28D-08 3.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-10 3.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-12 2.09D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002620133 0.000509405 -0.000199127 2 1 -0.000199816 0.000243093 -0.000035076 3 6 -0.009101245 0.000710832 -0.000487054 4 1 -0.001149156 0.000343845 -0.000111820 5 1 -0.000785324 -0.000137477 -0.000017019 6 6 0.000618653 -0.001378876 -0.001027392 7 1 0.000170187 -0.000271631 -0.000079740 8 1 0.000067368 -0.000040729 -0.000290690 9 6 0.002618318 0.000518176 0.000198439 10 1 0.000198831 0.000243691 0.000034917 11 6 0.009098334 0.000740749 0.000487250 12 1 0.001147830 0.000347391 0.000111794 13 1 0.000785846 -0.000134757 0.000017137 14 6 -0.000613293 -0.001380587 0.001027859 15 1 -0.000169201 -0.000272218 0.000079766 16 1 -0.000067198 -0.000040906 0.000290759 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101245 RMS 0.002004790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006318056 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 5.34258 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458555 -0.022510 0.288607 2 1 0 -1.923488 0.067833 1.254868 3 6 0 -1.443247 -1.187296 -0.324653 4 1 0 -1.894025 -2.062387 0.104855 5 1 0 -0.976114 -1.316915 -1.280996 6 6 0 -0.750841 1.201792 -0.232419 7 1 0 -0.778685 1.223286 -1.315683 8 1 0 -1.230542 2.103858 0.131076 9 6 0 1.458622 -0.017864 -0.288603 10 1 0 1.923287 0.074005 -1.254849 11 6 0 1.447014 -1.182725 0.324599 12 1 0 1.900589 -2.056352 -0.104945 13 1 0 0.980278 -1.313883 1.280925 14 6 0 0.747013 1.204160 0.232468 15 1 0 0.774784 1.225700 1.315733 16 1 0 1.223848 2.107759 -0.130988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076097 0.000000 3 C 1.316454 2.073854 0.000000 4 H 2.093920 2.421000 1.073994 0.000000 5 H 2.090906 3.040666 1.072197 1.821777 0.000000 6 C 1.507064 2.207484 2.489111 3.474980 2.737544 7 H 2.141956 3.041937 2.689738 3.749341 2.548097 8 H 2.144352 2.426619 3.329358 4.218826 3.709497 9 C 2.973738 3.718644 3.128852 3.946533 2.932630 10 H 3.718659 4.593081 3.713448 4.580921 3.215878 11 C 3.128854 3.713432 2.962289 3.461883 2.909895 12 H 3.946549 4.580919 3.461903 3.800414 3.194571 13 H 2.932618 3.215848 2.909876 3.194530 3.223495 14 C 2.524361 3.077030 3.290393 4.202582 3.408160 15 H 2.756958 2.936840 3.665116 4.404576 4.034047 16 H 3.450999 3.998452 4.243617 5.212185 4.229745 6 7 8 9 10 6 C 0.000000 7 H 1.083835 0.000000 8 H 1.084419 1.752910 0.000000 9 C 2.524371 2.756971 3.451006 0.000000 10 H 3.077049 2.936869 3.998466 1.076097 0.000000 11 C 3.290404 3.665126 4.243629 1.316454 2.073852 12 H 4.202599 4.404590 5.212201 2.093919 2.420994 13 H 3.408168 4.034049 4.229756 2.090908 3.040666 14 C 1.568341 2.173682 2.174962 1.507065 2.207483 15 H 2.173679 3.055753 2.489158 2.141957 3.041932 16 H 2.174963 2.489163 2.468344 2.144350 2.426609 11 12 13 14 15 11 C 0.000000 12 H 1.073994 0.000000 13 H 1.072197 1.821777 0.000000 14 C 2.489118 3.474985 2.737556 0.000000 15 H 2.689749 3.749350 2.548121 1.083835 0.000000 16 H 3.329362 4.218824 3.709509 1.084419 1.752909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731086 3.3382968 2.2151890 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7161012355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000095 0.000000 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682956111 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 8.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-08 3.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-12 2.03D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.19D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002316144 0.000482579 -0.000230291 2 1 -0.000145162 0.000218996 -0.000024378 3 6 -0.007955789 0.000697657 -0.000308757 4 1 -0.000972830 0.000307997 -0.000064250 5 1 -0.000724480 -0.000115601 -0.000018391 6 6 0.000555270 -0.001301194 -0.001090699 7 1 0.000172816 -0.000266817 -0.000078191 8 1 0.000063161 -0.000042229 -0.000297771 9 6 0.002314462 0.000490261 0.000229802 10 1 0.000144310 0.000219426 0.000024268 11 6 0.007953093 0.000723644 0.000308906 12 1 0.000971687 0.000311000 0.000064227 13 1 0.000724912 -0.000113135 0.000018476 14 6 -0.000550428 -0.001302778 0.001091025 15 1 -0.000171880 -0.000267398 0.000078206 16 1 -0.000062998 -0.000042408 0.000297819 ------------------------------------------------------------------- Cartesian Forces: Max 0.007955789 RMS 0.001762688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000422 at pt 68 Maximum DWI gradient std dev = 0.006527840 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 5.65698 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466508 -0.020365 0.287905 2 1 0 -1.929112 0.077061 1.254660 3 6 0 -1.470890 -1.184938 -0.325791 4 1 0 -1.935276 -2.052629 0.104094 5 1 0 -1.006092 -1.321618 -1.282536 6 6 0 -0.748781 1.197083 -0.236531 7 1 0 -0.771008 1.211662 -1.320098 8 1 0 -1.228286 2.102905 0.118136 9 6 0 1.466568 -0.015694 -0.287901 10 1 0 1.928876 0.083250 -1.254644 11 6 0 1.474648 -1.180277 0.325737 12 1 0 1.941802 -2.046463 -0.104184 13 1 0 1.010274 -1.318485 1.282469 14 6 0 0.744970 1.199444 0.236582 15 1 0 0.767147 1.214051 1.320149 16 1 0 1.221596 2.106800 -0.118046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076156 0.000000 3 C 1.316385 2.073749 0.000000 4 H 2.093711 2.420624 1.073938 0.000000 5 H 2.090819 3.040664 1.072418 1.822225 0.000000 6 C 1.507430 2.207098 2.490669 3.476266 2.739378 7 H 2.141795 3.042681 2.687410 3.746924 2.544442 8 H 2.143326 2.426291 3.326535 4.215269 3.706563 9 C 2.989064 3.730783 3.161838 3.984383 2.967959 10 H 3.730794 4.602251 3.745594 4.619504 3.253993 11 C 3.161838 3.745581 3.016736 3.526713 2.959829 12 H 3.984392 4.619501 3.526727 3.882674 3.256378 13 H 2.967949 3.253969 2.959815 3.256348 3.262666 14 C 2.526104 3.073588 3.303267 4.216308 3.424864 15 H 2.752912 2.926918 3.670569 4.410565 4.043262 16 H 3.451888 3.991381 4.257719 5.226475 4.251198 6 7 8 9 10 6 C 0.000000 7 H 1.083893 0.000000 8 H 1.084540 1.752694 0.000000 9 C 2.526111 2.752921 3.451893 0.000000 10 H 3.073601 2.926939 3.991391 1.076156 0.000000 11 C 3.303274 3.670574 4.257726 1.316386 2.073748 12 H 4.216319 4.410574 5.226485 2.093710 2.420620 13 H 3.424868 4.043262 4.251204 2.090821 3.040663 14 C 1.566887 2.172922 2.173478 1.507431 2.207098 15 H 2.172920 3.055623 2.493322 2.141796 3.042678 16 H 2.173479 2.493325 2.461243 2.143325 2.426284 11 12 13 14 15 11 C 0.000000 12 H 1.073938 0.000000 13 H 1.072418 1.822224 0.000000 14 C 2.490673 3.476269 2.739386 0.000000 15 H 2.687419 3.746931 2.544459 1.083893 0.000000 16 H 3.326538 4.215268 3.706573 1.084540 1.752693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937153 3.2745912 2.1924939 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2213667669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000074 0.000000 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684128152 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-02 3.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 1.97D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002005411 0.000445124 -0.000252658 2 1 -0.000095822 0.000194926 -0.000016810 3 6 -0.006946952 0.000679566 -0.000175073 4 1 -0.000823587 0.000275637 -0.000027326 5 1 -0.000666742 -0.000095845 -0.000017655 6 6 0.000510061 -0.001211103 -0.001125114 7 1 0.000172718 -0.000259024 -0.000072565 8 1 0.000059720 -0.000045254 -0.000299815 9 6 0.002003884 0.000451714 0.000252326 10 1 0.000095090 0.000195206 0.000016738 11 6 0.006944460 0.000702115 0.000175184 12 1 0.000822601 0.000278185 0.000027309 13 1 0.000667094 -0.000093612 0.000017712 14 6 -0.000505725 -0.001212608 0.001125328 15 1 -0.000171833 -0.000259593 0.000072572 16 1 -0.000059557 -0.000045434 0.000299847 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946952 RMS 0.001547594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000376 at pt 68 Maximum DWI gradient std dev = 0.006986826 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 5.97137 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474261 -0.018092 0.287045 2 1 0 -1.933232 0.086437 1.254859 3 6 0 -1.498339 -1.182390 -0.326594 4 1 0 -1.975091 -2.042631 0.104598 5 1 0 -1.037352 -1.326150 -1.284382 6 6 0 -0.746605 1.192105 -0.241273 7 1 0 -0.762334 1.198941 -1.325086 8 1 0 -1.226028 2.101896 0.103567 9 6 0 1.474313 -0.013395 -0.287043 10 1 0 1.932962 0.092638 -1.254846 11 6 0 1.502088 -1.177641 0.326541 12 1 0 1.981580 -2.036339 -0.104688 13 1 0 1.041550 -1.322913 1.284317 14 6 0 0.742811 1.194460 0.241325 15 1 0 0.758516 1.201301 1.325137 16 1 0 1.219342 2.105784 -0.103476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316329 2.073656 0.000000 4 H 2.093532 2.420286 1.073887 0.000000 5 H 2.090763 3.040683 1.072630 1.822626 0.000000 6 C 1.507707 2.206581 2.492110 3.477402 2.741207 7 H 2.141722 3.043811 2.685038 3.744672 2.540349 8 H 2.142343 2.426455 3.323511 4.211674 3.703174 9 C 3.003946 3.741497 3.194492 4.021141 3.004409 10 H 3.741505 4.609351 3.776397 4.656215 3.291898 11 C 3.194490 3.776387 3.070696 3.590020 3.010961 12 H 4.021146 4.656211 3.590029 3.962207 3.318132 13 H 3.004400 3.291879 3.010950 3.318111 3.304551 14 C 2.527406 3.068579 3.315826 4.229001 3.442417 15 H 2.747699 2.914339 3.674724 4.414230 4.052498 16 H 3.452369 3.982658 4.271728 5.239947 4.273801 6 7 8 9 10 6 C 0.000000 7 H 1.083948 0.000000 8 H 1.084657 1.752537 0.000000 9 C 2.527411 2.747705 3.452372 0.000000 10 H 3.068589 2.914354 3.982665 1.076218 0.000000 11 C 3.315830 3.674727 4.271732 1.316330 2.073655 12 H 4.229007 4.414235 5.239953 2.093532 2.420284 13 H 3.442418 4.052496 4.273804 2.090763 3.040682 14 C 1.565652 2.172354 2.172267 1.507707 2.206580 15 H 2.172353 3.055597 2.498344 2.141723 3.043809 16 H 2.172267 2.498346 2.454122 2.142342 2.426451 11 12 13 14 15 11 C 0.000000 12 H 1.073887 0.000000 13 H 1.072630 1.822626 0.000000 14 C 2.492113 3.477404 2.741212 0.000000 15 H 2.685043 3.744676 2.540360 1.083948 0.000000 16 H 3.323513 4.211674 3.703180 1.084657 1.752537 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156343 3.2131524 2.1705601 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7491933789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685158701 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-02 3.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-05 8.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-10 3.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 1.92D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-15 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001709135 0.000398727 -0.000267103 2 1 -0.000053529 0.000170960 -0.000012544 3 6 -0.006059241 0.000659094 -0.000079531 4 1 -0.000697399 0.000246861 -0.000000284 5 1 -0.000611845 -0.000077578 -0.000014906 6 6 0.000473437 -0.001114316 -0.001127823 7 1 0.000169047 -0.000247914 -0.000063081 8 1 0.000057320 -0.000049473 -0.000295870 9 6 0.001707783 0.000404292 0.000266889 10 1 0.000052909 0.000171110 0.000012502 11 6 0.006056930 0.000678647 0.000079615 12 1 0.000696545 0.000249028 0.000000274 13 1 0.000612126 -0.000075559 0.000014942 14 6 -0.000469578 -0.001115759 0.001127951 15 1 -0.000168217 -0.000248465 0.000063081 16 1 -0.000057150 -0.000049654 0.000295889 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059241 RMS 0.001356938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007806875 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 6.28577 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481720 -0.015726 0.286034 2 1 0 -1.935791 0.095852 1.255445 3 6 0 -1.525589 -1.179645 -0.327121 4 1 0 -2.013574 -2.032404 0.106243 5 1 0 -1.069818 -1.330452 -1.286544 6 6 0 -0.744295 1.186891 -0.246585 7 1 0 -0.752744 1.185217 -1.330550 8 1 0 -1.223760 2.100790 0.087515 9 6 0 1.481764 -0.011005 -0.286032 10 1 0 1.935486 0.102060 -1.255434 11 6 0 1.529328 -1.174808 0.327068 12 1 0 2.020026 -2.025991 -0.106333 13 1 0 1.074032 -1.327109 1.286480 14 6 0 0.740519 1.189239 0.246637 15 1 0 0.748972 1.187546 1.330602 16 1 0 1.217078 2.104671 -0.087423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316279 2.073565 0.000000 4 H 2.093367 2.419956 1.073840 0.000000 5 H 2.090734 3.040717 1.072830 1.822984 0.000000 6 C 1.507902 2.205929 2.493471 3.478422 2.743082 7 H 2.141732 3.045273 2.682673 3.742614 2.535955 8 H 2.141400 2.427103 3.320283 4.208023 3.699346 9 C 3.018198 3.750633 3.226698 4.056763 3.041798 10 H 3.750639 4.614253 3.805729 4.690968 3.329401 11 C 3.226696 3.805720 3.124181 3.651903 3.063255 12 H 4.056765 4.690964 3.651908 4.039203 3.379912 13 H 3.041789 3.329386 3.063247 3.379898 3.349113 14 C 2.528208 3.061996 3.328071 4.240722 3.460753 15 H 2.741345 2.899206 3.677671 4.415744 4.061744 16 H 3.452400 3.972308 4.285605 5.252620 4.297424 6 7 8 9 10 6 C 0.000000 7 H 1.083999 0.000000 8 H 1.084768 1.752438 0.000000 9 C 2.528211 2.741349 3.452402 0.000000 10 H 3.062003 2.899216 3.972313 1.076284 0.000000 11 C 3.328072 3.677672 4.285606 1.316279 2.073564 12 H 4.240725 4.415747 5.252623 2.093366 2.419955 13 H 3.460751 4.061742 4.297425 2.090735 3.040717 14 C 1.564591 2.171951 2.171321 1.507902 2.205929 15 H 2.171950 3.055632 2.504187 2.141732 3.045271 16 H 2.171321 2.504188 2.447101 2.141400 2.427099 11 12 13 14 15 11 C 0.000000 12 H 1.073840 0.000000 13 H 1.072830 1.822984 0.000000 14 C 2.493473 3.478423 2.743085 0.000000 15 H 2.682676 3.742617 2.535962 1.083999 0.000000 16 H 3.320284 4.208022 3.699350 1.084768 1.752438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7388030 3.1540273 2.1494195 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3004143042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000025 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686064222 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 3.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-08 2.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-10 3.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 1.86D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-15 9.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001440930 0.000345061 -0.000273800 2 1 -0.000019395 0.000147236 -0.000011395 3 6 -0.005277969 0.000637671 -0.000016666 4 1 -0.000590761 0.000221545 0.000017665 5 1 -0.000559194 -0.000060413 -0.000010429 6 6 0.000438946 -0.001015024 -0.001097604 7 1 0.000161354 -0.000233356 -0.000050469 8 1 0.000055907 -0.000054337 -0.000285360 9 6 0.001439770 0.000349711 0.000273670 10 1 0.000018876 0.000147283 0.000011374 11 6 0.005275811 0.000654617 0.000016730 12 1 0.000590016 0.000223389 -0.000017670 13 1 0.000559411 -0.000058590 0.000010448 14 6 -0.000435529 -0.001016399 0.001097669 15 1 -0.000160587 -0.000233877 0.000050465 16 1 -0.000055727 -0.000054518 0.000285370 ------------------------------------------------------------------- Cartesian Forces: Max 0.005277969 RMS 0.001187940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009073415 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 6.60017 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488839 -0.013315 0.284883 2 1 0 -1.936838 0.105176 1.256373 3 6 0 -1.552648 -1.176689 -0.327447 4 1 0 -2.050872 -2.021953 0.108839 5 1 0 -1.103386 -1.334447 -1.289029 6 6 0 -0.741853 1.181469 -0.252364 7 1 0 -0.742396 1.170642 -1.336356 8 1 0 -1.221457 2.099540 0.070237 9 6 0 1.488875 -0.008572 -0.284882 10 1 0 1.936502 0.111387 -1.256363 11 6 0 1.556378 -1.171765 0.327395 12 1 0 2.057288 -2.015421 -0.108929 13 1 0 1.107613 -1.330995 1.288966 14 6 0 0.738095 1.183810 0.252416 15 1 0 0.738671 1.172937 1.336408 16 1 0 1.214779 2.103414 -0.070145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.316229 2.073467 0.000000 4 H 2.093202 2.419610 1.073798 0.000000 5 H 2.090732 3.040761 1.073016 1.823302 0.000000 6 C 1.508023 2.205149 2.494782 3.479355 2.745034 7 H 2.141810 3.046991 2.680367 3.740770 2.531407 8 H 2.140497 2.428205 3.316854 4.204299 3.695107 9 C 3.031738 3.758180 3.258401 4.091275 3.079947 10 H 3.758184 4.616995 3.833562 4.723777 3.366366 11 C 3.258398 3.833554 3.177245 3.712524 3.116670 12 H 4.091274 4.723772 3.712527 4.113932 3.441833 13 H 3.079939 3.366353 3.116664 3.441823 3.396260 14 C 2.528517 3.053956 3.340015 4.251572 3.479759 15 H 2.733990 2.881817 3.679579 4.415405 4.071003 16 H 3.451976 3.960467 4.299295 5.264519 4.321858 6 7 8 9 10 6 C 0.000000 7 H 1.084046 0.000000 8 H 1.084871 1.752386 0.000000 9 C 2.528518 2.733992 3.451977 0.000000 10 H 3.053961 2.881824 3.960470 1.076353 0.000000 11 C 3.340015 3.679579 4.299295 1.316229 2.073467 12 H 4.251573 4.415405 5.264520 2.093202 2.419609 13 H 3.479756 4.071000 4.321857 2.090732 3.040761 14 C 1.563667 2.171687 2.170621 1.508023 2.205149 15 H 2.171687 3.055689 2.510754 2.141810 3.046990 16 H 2.170621 2.510755 2.440280 2.140497 2.428203 11 12 13 14 15 11 C 0.000000 12 H 1.073798 0.000000 13 H 1.073016 1.823301 0.000000 14 C 2.494783 3.479356 2.745036 0.000000 15 H 2.680370 3.740772 2.531412 1.084046 0.000000 16 H 3.316855 4.204299 3.695109 1.084871 1.752386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7632074 3.0971256 2.1290448 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8744242349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686858610 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-02 3.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-08 3.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-12 1.80D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001207782 0.000285727 -0.000272822 2 1 0.000006273 0.000123906 -0.000012738 3 6 -0.004589206 0.000615950 0.000018454 4 1 -0.000500492 0.000199312 0.000027556 5 1 -0.000508259 -0.000044134 -0.000004821 6 6 0.000402375 -0.000916105 -0.001035567 7 1 0.000149630 -0.000215458 -0.000035937 8 1 0.000055123 -0.000059087 -0.000268194 9 6 0.001206827 0.000289593 0.000272748 10 1 -0.000006699 0.000123876 0.000012730 11 6 0.004587177 0.000630627 -0.000018403 12 1 0.000499837 0.000200882 -0.000027557 13 1 0.000508415 -0.000042492 0.000004830 14 6 -0.000399358 -0.000917392 0.001035591 15 1 -0.000148930 -0.000215938 0.000035932 16 1 -0.000054930 -0.000059269 0.000268199 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589206 RMS 0.001037707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000257 at pt 69 Maximum DWI gradient std dev = 0.010811427 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31441 NET REACTION COORDINATE UP TO THIS POINT = 6.91458 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495622 -0.010914 0.283614 2 1 0 -1.936517 0.114264 1.257590 3 6 0 -1.579552 -1.173501 -0.327669 4 1 0 -2.087170 -2.011275 0.112129 5 1 0 -1.137942 -1.338028 -1.291848 6 6 0 -0.739304 1.175863 -0.258470 7 1 0 -0.731516 1.155416 -1.342336 8 1 0 -1.219085 2.098098 0.052090 9 6 0 1.495650 -0.006148 -0.283614 10 1 0 1.936150 0.120474 -1.257581 11 6 0 1.583271 -1.168492 0.327616 12 1 0 2.093551 -2.004628 -0.112218 13 1 0 1.142182 -1.334466 1.291786 14 6 0 0.735564 1.178195 0.258522 15 1 0 0.727841 1.157677 1.342388 16 1 0 1.212412 2.101963 -0.051997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316177 2.073357 0.000000 4 H 2.093032 2.419233 1.073761 0.000000 5 H 2.090754 3.040807 1.073187 1.823581 0.000000 6 C 1.508082 2.204258 2.496061 3.480221 2.747077 7 H 2.141938 3.048876 2.678166 3.739144 2.526855 8 H 2.139627 2.429720 3.313233 4.200490 3.690490 9 C 3.044581 3.764250 3.289608 4.124772 3.118694 10 H 3.764254 4.617757 3.859957 4.754742 3.402712 11 C 3.289605 3.859951 3.229995 3.772116 3.171184 12 H 4.124771 4.754737 3.772117 4.186742 3.504059 13 H 3.118687 3.402701 3.171179 3.504052 3.445888 14 C 2.528398 3.044685 3.351694 4.261687 3.499293 15 H 2.725874 2.862640 3.680698 4.413624 4.080305 16 H 3.451135 3.947370 4.312740 5.275690 4.346831 6 7 8 9 10 6 C 0.000000 7 H 1.084087 0.000000 8 H 1.084967 1.752368 0.000000 9 C 2.528399 2.725875 3.451135 0.000000 10 H 3.044688 2.862645 3.947372 1.076423 0.000000 11 C 3.351693 3.680697 4.312739 1.316177 2.073356 12 H 4.261687 4.413624 5.275690 2.093032 2.419233 13 H 3.499290 4.080302 4.346829 2.090754 3.040807 14 C 1.562856 2.171541 2.170135 1.508082 2.204258 15 H 2.171541 3.055728 2.517893 2.141938 3.048875 16 H 2.170135 2.517893 2.433727 2.139627 2.429718 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 H 1.073187 1.823581 0.000000 14 C 2.496061 3.480221 2.747078 0.000000 15 H 2.678168 3.739145 2.526858 1.084087 0.000000 16 H 3.313234 4.200491 3.690492 1.084967 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888805 3.0422357 2.1093536 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4692127514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687553350 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 3.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 9.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 1.73D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001010921 0.000222324 -0.000264398 2 1 0.000023889 0.000101117 -0.000015658 3 6 -0.003979867 0.000594130 0.000030540 4 1 -0.000423837 0.000179601 0.000030670 5 1 -0.000458629 -0.000028655 0.000001134 6 6 0.000361573 -0.000819382 -0.000945303 7 1 0.000134293 -0.000194649 -0.000021002 8 1 0.000054370 -0.000062908 -0.000244874 9 6 0.001010180 0.000225538 0.000264359 10 1 -0.000024231 0.000101034 0.000015656 11 6 0.003977943 0.000606822 -0.000030499 12 1 0.000423256 0.000180936 -0.000030668 13 1 0.000458732 -0.000027183 -0.000001130 14 6 -0.000358917 -0.000820556 0.000945302 15 1 -0.000133666 -0.000195079 0.000020995 16 1 -0.000054168 -0.000063090 0.000244875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979867 RMS 0.000903431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000227 at pt 69 Maximum DWI gradient std dev = 0.012975399 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 7.22900 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502107 -0.008583 0.282259 2 1 0 -1.935025 0.122946 1.259050 3 6 0 -1.606356 -1.170054 -0.327901 4 1 0 -2.122686 -2.000366 0.115804 5 1 0 -1.173383 -1.341062 -1.295039 6 6 0 -0.736689 1.170093 -0.264732 7 1 0 -0.720389 1.139780 -1.348308 8 1 0 -1.216611 2.096414 0.033510 9 6 0 1.502128 -0.003798 -0.282259 10 1 0 1.934630 0.129151 -1.259042 11 6 0 1.610064 -1.164959 0.327849 12 1 0 2.129031 -1.993606 -0.115893 13 1 0 1.177633 -1.337386 1.294977 14 6 0 0.732968 1.172417 0.264784 15 1 0 0.716765 1.142005 1.348358 16 1 0 1.209944 2.100272 -0.033417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316122 2.073231 0.000000 4 H 2.092851 2.418818 1.073727 0.000000 5 H 2.090796 3.040853 1.073342 1.823825 0.000000 6 C 1.508092 2.203279 2.497318 3.481036 2.749206 7 H 2.142095 3.050837 2.676097 3.737724 2.522423 8 H 2.138785 2.431594 3.309431 4.196589 3.685533 9 C 3.056817 3.769047 3.320377 4.157405 3.157904 10 H 3.769050 4.616823 3.885039 4.784021 3.438396 11 C 3.320374 3.885034 3.282588 3.830965 3.226817 12 H 4.157403 4.784017 3.830966 4.258031 3.566811 13 H 3.157898 3.438387 3.226814 3.566806 3.497924 14 C 2.527968 3.034492 3.363164 4.271242 3.519203 15 H 2.717317 2.842261 3.681351 4.410914 4.089722 16 H 3.449948 3.933335 4.325886 5.286201 4.372038 6 7 8 9 10 6 C 0.000000 7 H 1.084122 0.000000 8 H 1.085055 1.752371 0.000000 9 C 2.527969 2.717317 3.449948 0.000000 10 H 3.034494 2.842264 3.933337 1.076494 0.000000 11 C 3.363163 3.681349 4.325885 1.316122 2.073230 12 H 4.271241 4.410913 5.286200 2.092851 2.418818 13 H 3.519200 4.089718 4.372035 2.090796 3.040853 14 C 1.562140 2.171491 2.169820 1.508092 2.203279 15 H 2.171491 3.055720 2.525404 2.142095 3.050837 16 H 2.169820 2.525404 2.427481 2.138785 2.431593 11 12 13 14 15 11 C 0.000000 12 H 1.073727 0.000000 13 H 1.073342 1.823825 0.000000 14 C 2.497318 3.481036 2.749206 0.000000 15 H 2.676099 3.737725 2.522425 1.084122 0.000000 16 H 3.309432 4.196589 3.685534 1.085055 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158953 2.9890592 2.0902209 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0816465474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 -0.000027 0.000000 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688157911 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 3.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-10 2.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.67D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-15 9.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000847266 0.000156351 -0.000249146 2 1 0.000034626 0.000078988 -0.000019132 3 6 -0.003438048 0.000572299 0.000024267 4 1 -0.000358292 0.000161746 0.000028539 5 1 -0.000410293 -0.000013925 0.000006619 6 6 0.000316051 -0.000725965 -0.000832839 7 1 0.000116179 -0.000171644 -0.000007209 8 1 0.000053000 -0.000065033 -0.000216495 9 6 0.000846743 0.000159030 0.000249126 10 1 -0.000034889 0.000078872 0.000019133 11 6 0.003436215 0.000583242 -0.000024232 12 1 0.000357773 0.000162878 -0.000028534 13 1 0.000410345 -0.000012614 -0.000006618 14 6 -0.000313722 -0.000727001 0.000832825 15 1 -0.000115630 -0.000172015 0.000007203 16 1 -0.000052792 -0.000065211 0.000216494 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438048 RMS 0.000782673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000203 at pt 70 Maximum DWI gradient std dev = 0.015490352 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31443 NET REACTION COORDINATE UP TO THIS POINT = 7.54343 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508348 -0.006398 0.280862 2 1 0 -1.932557 0.131019 1.260736 3 6 0 -1.633134 -1.166309 -0.328284 4 1 0 -2.157635 -1.989230 0.119517 5 1 0 -1.209640 -1.343373 -1.298678 6 6 0 -0.734067 1.164178 -0.270961 7 1 0 -0.709338 1.123998 -1.354085 8 1 0 -1.214015 2.094449 0.014988 9 6 0 1.508362 -0.001592 -0.280862 10 1 0 1.932135 0.137216 -1.260728 11 6 0 1.636830 -1.161129 0.328232 12 1 0 2.163943 -1.982359 -0.119606 13 1 0 1.213899 -1.339582 1.298617 14 6 0 0.730365 1.166493 0.271013 15 1 0 0.705764 1.126187 1.354135 16 1 0 1.207354 2.098297 -0.014895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073089 0.000000 4 H 2.092661 2.418366 1.073697 0.000000 5 H 2.090856 3.040895 1.073482 1.824035 0.000000 6 C 1.508068 2.202247 2.498555 3.481810 2.751397 7 H 2.142257 3.052796 2.674168 3.736476 2.518192 8 H 2.137961 2.433773 3.305456 4.192586 3.680266 9 C 3.068565 3.772801 3.350792 4.189336 3.197477 10 H 3.772803 4.614506 3.908935 4.811763 3.473375 11 C 3.350790 3.908930 3.335222 3.889380 3.283663 12 H 4.189334 4.811759 3.889381 4.328194 3.630369 13 H 3.197472 3.473368 3.283660 3.630365 3.552393 14 C 2.527371 3.023725 3.374500 4.280430 3.539347 15 H 2.708681 2.821315 3.681917 4.407851 4.099380 16 H 3.448514 3.918732 4.338691 5.296139 4.397164 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 1.085136 1.752380 0.000000 9 C 2.527371 2.708681 3.448514 0.000000 10 H 3.023726 2.821318 3.918733 1.076563 0.000000 11 C 3.374499 3.681915 4.338690 1.316064 2.073089 12 H 4.280429 4.407850 5.296138 2.092661 2.418366 13 H 3.539345 4.099377 4.397162 2.090856 3.040895 14 C 1.561506 2.171519 2.169623 1.508068 2.202248 15 H 2.171519 3.055647 2.533061 2.142257 3.052795 16 H 2.169623 2.533061 2.421556 2.137961 2.433772 11 12 13 14 15 11 C 0.000000 12 H 1.073697 0.000000 13 H 1.073482 1.824035 0.000000 14 C 2.498555 3.481810 2.751397 0.000000 15 H 2.674169 3.736477 2.518193 1.084151 0.000000 16 H 3.305457 4.192587 3.680267 1.085136 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8443497 2.9372641 2.0715040 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7079946772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 -0.000031 0.000000 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688680304 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 3.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-03 9.09D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-05 7.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-08 3.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-10 2.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000710842 0.000089154 -0.000228122 2 1 0.000040200 0.000057596 -0.000022335 3 6 -0.002953479 0.000550673 0.000004329 4 1 -0.000301735 0.000145073 0.000022824 5 1 -0.000363618 0.000000123 0.000011070 6 6 0.000266820 -0.000636466 -0.000705973 7 1 0.000096437 -0.000147378 0.000004115 8 1 0.000050441 -0.000064902 -0.000184645 9 6 0.000710539 0.000091394 0.000228111 10 1 -0.000040391 0.000057464 0.000022338 11 6 0.002951724 0.000560063 -0.000004298 12 1 0.000301272 0.000146029 -0.000022819 13 1 0.000363623 0.000001282 -0.000011070 14 6 -0.000264791 -0.000637347 0.000705955 15 1 -0.000095967 -0.000147685 -0.000004122 16 1 -0.000050234 -0.000065071 0.000184643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953479 RMS 0.000673565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018295722 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 7.85785 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514387 -0.004443 0.279482 2 1 0 -1.929238 0.138229 1.262680 3 6 0 -1.659966 -1.162221 -0.328981 4 1 0 -2.192192 -1.977884 0.122896 5 1 0 -1.246703 -1.344733 -1.302910 6 6 0 -0.731509 1.158142 -0.276962 7 1 0 -0.698708 1.108353 -1.359495 8 1 0 -1.211299 2.092168 -0.002957 9 6 0 1.514394 0.000382 -0.279482 10 1 0 1.928792 0.144415 -1.262672 11 6 0 1.663649 -1.156956 0.328929 12 1 0 2.198465 -1.970904 -0.122984 13 1 0 1.250966 -1.340824 1.302848 14 6 0 0.727826 1.160449 0.277014 15 1 0 0.695183 1.110508 1.359544 16 1 0 1.204645 2.096007 0.003049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072935 0.000000 4 H 2.092465 2.417889 1.073669 0.000000 5 H 2.090931 3.040933 1.073608 1.824213 0.000000 6 C 1.508023 2.201199 2.499765 3.482549 2.753612 7 H 2.142403 3.054692 2.672355 3.735350 2.514186 8 H 2.137150 2.436216 3.301309 4.188474 3.674700 9 C 3.079931 3.775694 3.380925 4.220691 3.237344 10 H 3.775696 4.611056 3.931700 4.838023 3.507557 11 C 3.380923 3.931696 3.388110 3.947643 3.341902 12 H 4.220689 4.838020 3.947643 4.397542 3.695064 13 H 3.237340 3.507550 3.341899 3.695061 3.609480 14 C 2.526756 3.012716 3.385790 4.289452 3.559615 15 H 2.700343 2.800410 3.682817 4.405043 4.109476 16 H 3.446946 3.903945 4.351125 5.305606 4.421914 6 7 8 9 10 6 C 0.000000 7 H 1.084173 0.000000 8 H 1.085210 1.752381 0.000000 9 C 2.526756 2.700343 3.446946 0.000000 10 H 3.012718 2.800412 3.903946 1.076631 0.000000 11 C 3.385789 3.682815 4.351124 1.316005 2.072935 12 H 4.289450 4.405041 5.305605 2.092465 2.417889 13 H 3.559612 4.109473 4.421912 2.090931 3.040933 14 C 1.560946 2.171606 2.169490 1.508023 2.201199 15 H 2.171606 3.055505 2.540618 2.142404 3.054692 16 H 2.169490 2.540618 2.415955 2.137150 2.436216 11 12 13 14 15 11 C 0.000000 12 H 1.073669 0.000000 13 H 1.073608 1.824213 0.000000 14 C 2.499765 3.482549 2.753612 0.000000 15 H 2.672356 3.735351 2.514187 1.084173 0.000000 16 H 3.301310 4.188475 3.674701 1.085210 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8743440 2.8865465 2.0530721 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3446140737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 -0.000026 0.000000 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689127695 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-03 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-05 6.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-08 3.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.53D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-15 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594603 0.000021829 -0.000202883 2 1 0.000042599 0.000036945 -0.000024916 3 6 -0.002517944 0.000529781 -0.000024543 4 1 -0.000252496 0.000128964 0.000015203 5 1 -0.000319306 0.000013591 0.000014373 6 6 0.000215948 -0.000551221 -0.000573368 7 1 0.000076366 -0.000122867 0.000012063 8 1 0.000046321 -0.000062241 -0.000151204 9 6 0.000594519 0.000023698 0.000202875 10 1 -0.000042722 0.000036806 0.000024918 11 6 0.002516260 0.000537782 0.000024571 12 1 0.000252085 0.000129765 -0.000015198 13 1 0.000319266 0.000014608 -0.000014373 14 6 -0.000214196 -0.000551936 0.000573349 15 1 -0.000075975 -0.000123110 -0.000012069 16 1 -0.000046122 -0.000062395 0.000151202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517944 RMS 0.000574909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021409915 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 8.17227 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520225 -0.002826 0.278189 2 1 0 -1.925060 0.144244 1.264980 3 6 0 -1.686916 -1.157735 -0.330183 4 1 0 -2.226458 -1.966377 0.125557 5 1 0 -1.284638 -1.344842 -1.307957 6 6 0 -0.729092 1.152018 -0.282536 7 1 0 -0.688853 1.093147 -1.364379 8 1 0 -1.208502 2.089547 -0.019783 9 6 0 1.520228 0.002018 -0.278189 10 1 0 1.924594 0.150418 -1.264972 11 6 0 1.690585 -1.152384 0.330131 12 1 0 2.232694 -1.959287 -0.125645 13 1 0 1.288902 -1.340812 1.307896 14 6 0 0.725429 1.154317 0.282587 15 1 0 0.685377 1.095270 1.364428 16 1 0 1.201857 2.093376 0.019876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072778 0.000000 4 H 2.092270 2.417405 1.073642 0.000000 5 H 2.091021 3.040973 1.073721 1.824361 0.000000 6 C 1.507968 2.200171 2.500931 3.483250 2.755799 7 H 2.142515 3.056494 2.670611 3.734277 2.510365 8 H 2.136348 2.438909 3.296979 4.184242 3.668816 9 C 3.090944 3.777777 3.410792 4.251499 3.277457 10 H 3.777779 4.606575 3.953239 4.862677 3.540737 11 C 3.410790 3.953236 3.441447 4.005953 3.401812 12 H 4.251497 4.862674 4.005954 4.466228 3.761254 13 H 3.277453 3.540732 3.401810 3.761252 3.669579 14 C 2.526254 3.001738 3.397128 4.298491 3.579943 15 H 2.692659 2.780057 3.684496 4.403098 4.120285 16 H 3.445362 3.889345 4.363172 5.314707 4.446025 6 7 8 9 10 6 C 0.000000 7 H 1.084191 0.000000 8 H 1.085280 1.752366 0.000000 9 C 2.526254 2.692659 3.445362 0.000000 10 H 3.001739 2.780059 3.889346 1.076696 0.000000 11 C 3.397127 3.684495 4.363171 1.315948 2.072778 12 H 4.298490 4.403096 5.314706 2.092270 2.417405 13 H 3.579941 4.120282 4.446023 2.091021 3.040973 14 C 1.560449 2.171735 2.169371 1.507968 2.200171 15 H 2.171735 3.055307 2.547823 2.142515 3.056493 16 H 2.169371 2.547823 2.410688 2.136348 2.438908 11 12 13 14 15 11 C 0.000000 12 H 1.073642 0.000000 13 H 1.073721 1.824361 0.000000 14 C 2.500931 3.483250 2.755799 0.000000 15 H 2.670611 3.734278 2.510366 1.084191 0.000000 16 H 3.296980 4.184242 3.668817 1.085280 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9059501 2.8366918 2.0348373 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9886690127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689506947 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 8.63D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 6.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-08 3.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-12 1.47D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-15 8.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492209 -0.000044949 -0.000175539 2 1 0.000043733 0.000016975 -0.000027174 3 6 -0.002125553 0.000510539 -0.000057711 4 1 -0.000209411 0.000112970 0.000007209 5 1 -0.000278285 0.000026671 0.000017130 6 6 0.000166135 -0.000470514 -0.000443376 7 1 0.000057243 -0.000099069 0.000016218 8 1 0.000040522 -0.000057042 -0.000118055 9 6 0.000492340 -0.000043404 0.000175531 10 1 -0.000043791 0.000016833 0.000027176 11 6 0.002123931 0.000517291 0.000057736 12 1 0.000209052 0.000113634 -0.000007205 13 1 0.000278203 0.000027558 -0.000017130 14 6 -0.000164641 -0.000471065 0.000443358 15 1 -0.000056929 -0.000099251 -0.000016223 16 1 -0.000040340 -0.000057177 0.000118053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125553 RMS 0.000486180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025036726 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 8.48666 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525800 -0.001677 0.277068 2 1 0 -1.919827 0.148635 1.267807 3 6 0 -1.714017 -1.152787 -0.332108 4 1 0 -2.260413 -1.954795 0.127113 5 1 0 -1.323592 -1.343315 -1.314132 6 6 0 -0.726900 1.145858 -0.287485 7 1 0 -0.680131 1.078714 -1.368599 8 1 0 -1.205704 2.086574 -0.034937 9 6 0 1.525798 0.003184 -0.277068 10 1 0 1.919347 0.154792 -1.267799 11 6 0 1.717671 -1.147351 0.332057 12 1 0 2.266612 -1.947597 -0.127200 13 1 0 1.327851 -1.339162 1.314072 14 6 0 0.723256 1.148150 0.287536 15 1 0 0.676700 1.080810 1.368647 16 1 0 1.199068 2.090393 0.035029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072628 0.000000 4 H 2.092083 2.416940 1.073615 0.000000 5 H 2.091124 3.041023 1.073827 1.824481 0.000000 6 C 1.507912 2.199195 2.502032 3.483906 2.757903 7 H 2.142574 3.058190 2.668864 3.733179 2.506638 8 H 2.135556 2.441867 3.292439 4.179872 3.662564 9 C 3.101506 3.778905 3.440306 4.281640 3.317768 10 H 3.778906 4.600933 3.973238 4.885338 3.572551 11 C 3.440304 3.973235 3.495372 4.064372 3.463758 12 H 4.281638 4.885336 4.064372 4.534169 3.829299 13 H 3.317765 3.572547 3.463756 3.829297 3.733312 14 C 2.525957 2.990960 3.408602 4.307700 3.600323 15 H 2.685950 2.760628 3.687419 4.402606 4.132173 16 H 3.443871 3.875264 4.374823 5.323536 4.469273 6 7 8 9 10 6 C 0.000000 7 H 1.084206 0.000000 8 H 1.085348 1.752331 0.000000 9 C 2.525957 2.685950 3.443871 0.000000 10 H 2.990961 2.760630 3.875264 1.076760 0.000000 11 C 3.408601 3.687417 4.374822 1.315894 2.072628 12 H 4.307699 4.402605 5.323535 2.092083 2.416940 13 H 3.600321 4.132171 4.469272 2.091124 3.041023 14 C 1.560002 2.171889 2.169220 1.507912 2.199195 15 H 2.171889 3.055080 2.554419 2.142574 3.058190 16 H 2.169220 2.554419 2.405793 2.135556 2.441867 11 12 13 14 15 11 C 0.000000 12 H 1.073615 0.000000 13 H 1.073827 1.824481 0.000000 14 C 2.502032 3.483906 2.757903 0.000000 15 H 2.668865 3.733179 2.506639 1.084206 0.000000 16 H 3.292439 4.179872 3.662565 1.085348 1.752331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9391746 2.7876288 2.0167813 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6387772767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689825044 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 8.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-10 2.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-12 1.40D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-15 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399628 -0.000110916 -0.000148506 2 1 0.000045147 -0.000002492 -0.000030272 3 6 -0.001772736 0.000494351 -0.000090822 4 1 -0.000171881 0.000096770 0.000000105 5 1 -0.000241550 0.000039660 0.000020768 6 6 0.000120062 -0.000394744 -0.000323043 7 1 0.000040129 -0.000076779 0.000016678 8 1 0.000033214 -0.000049557 -0.000086848 9 6 0.000399972 -0.000109663 0.000148497 10 1 -0.000045142 -0.000002638 0.000030273 11 6 0.001771165 0.000499980 0.000090846 12 1 0.000171573 0.000097315 -0.000000101 13 1 0.000241427 0.000040430 -0.000020768 14 6 -0.000118810 -0.000395143 0.000323028 15 1 -0.000039885 -0.000076906 -0.000016682 16 1 -0.000033056 -0.000049667 0.000086846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772736 RMS 0.000407482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029777364 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 8.80102 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530962 -0.001160 0.276209 2 1 0 -1.913137 0.150854 1.271391 3 6 0 -1.741245 -1.147311 -0.334994 4 1 0 -2.293885 -1.943280 0.127186 5 1 0 -1.363770 -1.339679 -1.321822 6 6 0 -0.725016 1.139745 -0.291615 7 1 0 -0.672897 1.065441 -1.372031 8 1 0 -1.203035 2.083247 -0.047832 9 6 0 1.530959 0.003717 -0.276209 10 1 0 1.912650 0.156989 -1.271383 11 6 0 1.744880 -1.141788 0.334942 12 1 0 2.300047 -1.935976 -0.127272 13 1 0 1.368018 -1.335399 1.321762 14 6 0 0.721392 1.142030 0.291665 15 1 0 0.669509 1.067513 1.372078 16 1 0 1.196409 2.087057 0.047925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315846 2.072499 0.000000 4 H 2.091911 2.416521 1.073587 0.000000 5 H 2.091242 3.041093 1.073929 1.824574 0.000000 6 C 1.507858 2.198300 2.503043 3.484506 2.759869 7 H 2.142570 3.059794 2.667036 3.731977 2.502884 8 H 2.134781 2.445145 3.287649 4.175345 3.655860 9 C 3.111358 3.778692 3.469241 4.310795 3.358195 10 H 3.778693 4.593733 3.991112 4.905310 3.602429 11 C 3.469240 3.991109 3.549917 4.122764 3.528135 12 H 4.310794 4.905308 4.122764 4.600980 3.899497 13 H 3.358193 3.602425 3.528134 3.899495 3.801476 14 C 2.525910 2.980442 3.420287 4.317185 3.620790 15 H 2.680497 2.742346 3.692055 4.404127 4.145587 16 H 3.442574 3.861998 4.386066 5.332172 4.491464 6 7 8 9 10 6 C 0.000000 7 H 1.084221 0.000000 8 H 1.085416 1.752278 0.000000 9 C 2.525910 2.680497 3.442574 0.000000 10 H 2.980443 2.742347 3.861999 1.076825 0.000000 11 C 3.420286 3.692054 4.386065 1.315846 2.072499 12 H 4.317184 4.404126 5.332171 2.091911 2.416521 13 H 3.620789 4.145586 4.491462 2.091242 3.041093 14 C 1.559589 2.172048 2.169001 1.507858 2.198300 15 H 2.172048 3.054864 2.560133 2.142570 3.059794 16 H 2.169001 2.560133 2.401357 2.134781 2.445145 11 12 13 14 15 11 C 0.000000 12 H 1.073587 0.000000 13 H 1.073929 1.824574 0.000000 14 C 2.503043 3.484506 2.759869 0.000000 15 H 2.667036 3.731977 2.502884 1.084221 0.000000 16 H 3.287649 4.175345 3.655860 1.085416 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9739125 2.7394735 1.9989749 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2954763530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 -0.000119 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690089372 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 8.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 6.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-10 2.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.33D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316012 -0.000176078 -0.000124173 2 1 0.000047865 -0.000021710 -0.000036336 3 6 -0.001457995 0.000482933 -0.000120164 4 1 -0.000139770 0.000080259 -0.000005306 5 1 -0.000210049 0.000052982 0.000027705 6 6 0.000079955 -0.000324582 -0.000217389 7 1 0.000025730 -0.000056601 0.000014053 8 1 0.000024853 -0.000040276 -0.000058844 9 6 0.000316564 -0.000175088 0.000124163 10 1 -0.000047798 -0.000021865 0.000036337 11 6 0.001456459 0.000487561 0.000120187 12 1 0.000139515 0.000080702 0.000005310 13 1 0.000209883 0.000053652 -0.000027705 14 6 -0.000078926 -0.000324848 0.000217376 15 1 -0.000025550 -0.000056683 -0.000014056 16 1 -0.000024725 -0.000040358 0.000058843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457995 RMS 0.000339501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.037030352 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 9.11532 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535486 -0.001463 0.275701 2 1 0 -1.904431 0.150253 1.275981 3 6 0 -1.768480 -1.141248 -0.339074 4 1 0 -2.326529 -1.932037 0.125426 5 1 0 -1.405363 -1.333402 -1.331428 6 6 0 -0.723527 1.133795 -0.294730 7 1 0 -0.667504 1.053779 -1.374562 8 1 0 -1.200664 2.079583 -0.057857 9 6 0 1.535483 0.003429 -0.275700 10 1 0 1.903946 0.156361 -1.275973 11 6 0 1.772097 -1.135639 0.339023 12 1 0 2.332655 -1.924630 -0.125512 13 1 0 1.409591 -1.328990 1.331368 14 6 0 0.719921 1.136076 0.294781 15 1 0 0.664153 1.055833 1.374609 16 1 0 1.194050 2.083385 0.057949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076893 0.000000 3 C 1.315806 2.072405 0.000000 4 H 2.091758 2.416170 1.073557 0.000000 5 H 2.091377 3.041198 1.074032 1.824646 0.000000 6 C 1.507806 2.197504 2.503941 3.485036 2.761649 7 H 2.142497 3.061327 2.665057 3.730606 2.498985 8 H 2.134038 2.448821 3.282568 4.170643 3.648610 9 C 3.120083 3.776544 3.497210 4.338441 3.398566 10 H 3.776545 4.584347 4.006031 4.921609 3.629599 11 C 3.497209 4.006029 3.604932 4.180742 3.595242 12 H 4.338440 4.921608 4.180742 4.665942 3.971972 13 H 3.398564 3.629596 3.595241 3.971971 3.874850 14 C 2.526107 2.970156 3.432218 4.326992 3.641388 15 H 2.676543 2.725331 3.698862 4.408175 4.161007 16 H 3.441565 3.849829 4.396871 5.340660 4.512400 6 7 8 9 10 6 C 0.000000 7 H 1.084240 0.000000 8 H 1.085487 1.752211 0.000000 9 C 2.526107 2.676543 3.441565 0.000000 10 H 2.970156 2.725331 3.849830 1.076893 0.000000 11 C 3.432217 3.698861 4.396870 1.315806 2.072405 12 H 4.326991 4.408174 5.340659 2.091758 2.416170 13 H 3.641387 4.161005 4.512399 2.091377 3.041198 14 C 1.559189 2.172194 2.168687 1.507806 2.197504 15 H 2.172194 3.054710 2.564676 2.142497 3.061327 16 H 2.168687 2.564676 2.397516 2.134038 2.448820 11 12 13 14 15 11 C 0.000000 12 H 1.073557 0.000000 13 H 1.074032 1.824646 0.000000 14 C 2.503941 3.485036 2.761649 0.000000 15 H 2.665057 3.730606 2.498986 1.084240 0.000000 16 H 3.282568 4.170643 3.648610 1.085487 1.752211 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0099003 2.6925572 1.9815861 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9614311587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000069 0.000000 Rot= 1.000000 0.000000 -0.000145 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690307842 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 7.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-05 5.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-10 2.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-12 1.27D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-15 7.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243461 -0.000240035 -0.000104374 2 1 0.000052452 -0.000040909 -0.000048342 3 6 -0.001181445 0.000477710 -0.000143077 4 1 -0.000113121 0.000063628 -0.000008835 5 1 -0.000184613 0.000067095 0.000041154 6 6 0.000047206 -0.000260932 -0.000129316 7 1 0.000014324 -0.000039001 0.000009547 8 1 0.000016244 -0.000030071 -0.000034928 9 6 0.000244219 -0.000239274 0.000104362 10 1 -0.000052324 -0.000041079 0.000048342 11 6 0.001179926 0.000481458 0.000143099 12 1 0.000112919 0.000063986 0.000008838 13 1 0.000184402 0.000067684 -0.000041154 14 6 -0.000046378 -0.000261089 0.000129305 15 1 -0.000014200 -0.000039046 -0.000009549 16 1 -0.000016148 -0.000030124 0.000034927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181445 RMS 0.000283394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049448623 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 9.42954 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539099 -0.002775 0.275608 2 1 0 -1.893119 0.146178 1.281760 3 6 0 -1.795489 -1.134571 -0.344528 4 1 0 -2.357840 -1.921325 0.121562 5 1 0 -1.448422 -1.323979 -1.343250 6 6 0 -0.722506 1.128162 -0.296659 7 1 0 -0.664259 1.044220 -1.376101 8 1 0 -1.198783 2.075621 -0.064423 9 6 0 1.539100 0.002127 -0.275608 10 1 0 1.892646 0.152250 -1.281753 11 6 0 1.799085 -1.128876 0.344477 12 1 0 2.363932 -1.913819 -0.121647 13 1 0 1.452620 -1.319431 1.343190 14 6 0 0.718919 1.130439 0.296710 15 1 0 0.660939 1.046265 1.376148 16 1 0 1.192182 2.079417 0.064516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.315776 2.072356 0.000000 4 H 2.091627 2.415905 1.073527 0.000000 5 H 2.091532 3.041347 1.074140 1.824702 0.000000 6 C 1.507758 2.196824 2.504705 3.485484 2.763206 7 H 2.142356 3.062810 2.662885 3.729031 2.494867 8 H 2.133347 2.452970 3.277171 4.165764 3.640742 9 C 3.127167 3.771774 3.523680 4.363892 3.438562 10 H 3.771774 4.572052 4.017044 4.933117 3.653187 11 C 3.523679 4.017042 3.660017 4.237651 3.665077 12 H 4.363892 4.933115 4.237652 4.728037 4.046513 13 H 3.438560 3.653185 3.665076 4.046512 3.953863 14 C 2.526512 2.960040 3.444372 4.337094 3.662104 15 H 2.674292 2.709664 3.708208 4.415156 4.178826 16 H 3.440927 3.839034 4.407178 5.349005 4.531854 6 7 8 9 10 6 C 0.000000 7 H 1.084267 0.000000 8 H 1.085565 1.752142 0.000000 9 C 2.526512 2.674292 3.440927 0.000000 10 H 2.960040 2.709664 3.839034 1.076967 0.000000 11 C 3.444372 3.708207 4.407177 1.315776 2.072356 12 H 4.337094 4.415155 5.349004 2.091627 2.415905 13 H 3.662103 4.178825 4.531854 2.091532 3.041348 14 C 1.558781 2.172306 2.168263 1.507758 2.196824 15 H 2.172306 3.054674 2.567759 2.142356 3.062810 16 H 2.168263 2.567759 2.394442 2.133347 2.452970 11 12 13 14 15 11 C 0.000000 12 H 1.073527 0.000000 13 H 1.074140 1.824702 0.000000 14 C 2.504705 3.485484 2.763206 0.000000 15 H 2.662885 3.729031 2.494867 1.084267 0.000000 16 H 3.277171 4.165764 3.640743 1.085565 1.752142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0466935 2.6474160 1.9648658 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6412208902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000107 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690488800 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 7.39D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-06 5.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-10 2.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-12 1.21D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185443 -0.000301086 -0.000089863 2 1 0.000059031 -0.000059961 -0.000069383 3 6 -0.000944200 0.000478746 -0.000158360 4 1 -0.000091780 0.000047568 -0.000011054 5 1 -0.000165721 0.000082116 0.000064320 6 6 0.000022240 -0.000204671 -0.000059933 7 1 0.000005740 -0.000024357 0.000005096 8 1 0.000008556 -0.000020396 -0.000015730 9 6 0.000186396 -0.000300507 0.000089849 10 1 -0.000058842 -0.000060152 0.000069383 11 6 0.000942677 0.000481740 0.000158382 12 1 0.000091628 0.000047859 0.000011056 13 1 0.000165461 0.000082647 -0.000064319 14 6 -0.000021591 -0.000204746 0.000059925 15 1 -0.000005663 -0.000024375 -0.000005097 16 1 -0.000008491 -0.000020424 0.000015729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944200 RMS 0.000240427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070811431 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 9.74368 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541560 -0.005233 0.275946 2 1 0 -1.878801 0.138157 1.288736 3 6 0 -1.821938 -1.127301 -0.351398 4 1 0 -2.387263 -1.911405 0.115493 5 1 0 -1.492748 -1.311097 -1.357319 6 6 0 -0.722000 1.123000 -0.297298 7 1 0 -0.663342 1.037186 -1.376608 8 1 0 -1.197555 2.071425 -0.067121 9 6 0 1.541570 -0.000323 -0.275946 10 1 0 1.878353 0.144183 -1.288729 11 6 0 1.825510 -1.121522 0.351348 12 1 0 2.393324 -1.903806 -0.115579 13 1 0 1.496905 -1.306408 1.357261 14 6 0 0.718428 1.125275 0.297348 15 1 0 0.660043 1.039227 1.376654 16 1 0 1.190967 2.075216 0.067214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077049 0.000000 3 C 1.315754 2.072355 0.000000 4 H 2.091518 2.415726 1.073499 0.000000 5 H 2.091702 3.041542 1.074256 1.824748 0.000000 6 C 1.507713 2.196271 2.505324 3.485845 2.764512 7 H 2.142158 3.064254 2.660527 3.727259 2.490525 8 H 2.132732 2.457635 3.271470 4.160732 3.632245 9 C 3.132140 3.763820 3.548092 4.386478 3.477726 10 H 3.763820 4.556266 4.023359 4.938903 3.672447 11 C 3.548091 4.023358 3.714534 4.292668 3.737154 12 H 4.386477 4.938902 4.292669 4.786174 4.122472 13 H 3.477725 3.672445 3.737153 4.122471 4.038192 14 C 2.527065 2.950060 3.456651 4.347392 3.682816 15 H 2.673857 2.695438 3.720247 4.425249 4.199183 16 H 3.440719 3.829855 4.416894 5.357165 4.549587 6 7 8 9 10 6 C 0.000000 7 H 1.084304 0.000000 8 H 1.085653 1.752081 0.000000 9 C 2.527065 2.673857 3.440719 0.000000 10 H 2.950060 2.695439 3.829856 1.077049 0.000000 11 C 3.456650 3.720247 4.416894 1.315754 2.072355 12 H 4.347392 4.425249 5.357165 2.091518 2.415726 13 H 3.682815 4.199183 4.549586 2.091702 3.041542 14 C 1.558346 2.172366 2.167724 1.507713 2.196271 15 H 2.172366 3.054800 2.569161 2.142158 3.064254 16 H 2.167724 2.569161 2.392300 2.132732 2.457635 11 12 13 14 15 11 C 0.000000 12 H 1.073499 0.000000 13 H 1.074256 1.824748 0.000000 14 C 2.505324 3.485845 2.764512 0.000000 15 H 2.660527 3.727259 2.490526 1.084304 0.000000 16 H 3.271470 4.160732 3.632245 1.085653 1.752081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0837349 2.6046833 1.9490903 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3403259697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 -0.000208 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690640597 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 7.00D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-06 5.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-12 1.24D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144241 -0.000355289 -0.000080185 2 1 0.000067117 -0.000077948 -0.000100635 3 6 -0.000747456 0.000483541 -0.000166367 4 1 -0.000075015 0.000033315 -0.000013082 5 1 -0.000153013 0.000097277 0.000098207 6 6 0.000004445 -0.000156375 -0.000008932 7 1 -0.000000562 -0.000012942 0.000003079 8 1 0.000003170 -0.000013232 -0.000001640 9 6 0.000145368 -0.000354839 0.000080169 10 1 -0.000066870 -0.000078166 0.000100634 11 6 0.000745917 0.000485909 0.000166389 12 1 0.000074909 0.000033553 0.000013084 13 1 0.000152705 0.000097769 -0.000098205 14 6 -0.000003949 -0.000156391 0.000008925 15 1 0.000000603 -0.000012940 -0.000003080 16 1 -0.000003128 -0.000013242 0.000001639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747456 RMS 0.000211020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 95 Maximum DWI gradient std dev = 0.103871563 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 10.05777 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542758 -0.008859 0.276651 2 1 0 -1.861447 0.126109 1.296668 3 6 0 -1.847499 -1.119517 -0.359537 4 1 0 -2.414391 -1.902448 0.107365 5 1 0 -1.537904 -1.294780 -1.373299 6 6 0 -0.721997 1.118413 -0.296669 7 1 0 -0.664695 1.032851 -1.376123 8 1 0 -1.197051 2.067063 -0.065919 9 6 0 1.542778 -0.003945 -0.276651 10 1 0 1.861038 0.132080 -1.296662 11 6 0 1.851047 -1.113658 0.359487 12 1 0 2.420423 -1.894763 -0.107450 13 1 0 1.542010 -1.289948 1.373241 14 6 0 0.718440 1.120688 0.296719 15 1 0 0.661410 1.034896 1.376169 16 1 0 1.190478 2.070853 0.066012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072389 0.000000 4 H 2.091430 2.415623 1.073474 0.000000 5 H 2.091877 3.041764 1.074373 1.824789 0.000000 6 C 1.507676 2.195845 2.505801 3.486121 2.765562 7 H 2.141919 3.065650 2.658037 3.725340 2.486035 8 H 2.132210 2.462797 3.265515 4.155594 3.623176 9 C 3.134757 3.752466 3.570064 4.405789 3.515607 10 H 3.752466 4.536771 4.024667 4.938613 3.687087 11 C 3.570063 4.024667 3.767794 4.345080 3.810557 12 H 4.405788 4.938612 4.345080 4.839591 4.198894 13 H 3.515606 3.687086 3.810556 4.198893 4.126666 14 C 2.527706 2.940222 3.468896 4.357733 3.703314 15 H 2.675205 2.682727 3.734809 4.438289 4.221841 16 H 3.440952 3.822407 4.425930 5.365064 4.565432 6 7 8 9 10 6 C 0.000000 7 H 1.084354 0.000000 8 H 1.085753 1.752036 0.000000 9 C 2.527706 2.675205 3.440952 0.000000 10 H 2.940222 2.682727 3.822407 1.077132 0.000000 11 C 3.468895 3.734809 4.425930 1.315737 2.072389 12 H 4.357733 4.438289 5.365064 2.091430 2.415623 13 H 3.703313 4.221841 4.565431 2.091877 3.041764 14 C 1.557875 2.172367 2.167081 1.507676 2.195845 15 H 2.172367 3.055105 2.568825 2.141919 3.065650 16 H 2.167081 2.568825 2.391175 2.132210 2.462797 11 12 13 14 15 11 C 0.000000 12 H 1.073474 0.000000 13 H 1.074373 1.824789 0.000000 14 C 2.505801 3.486121 2.765562 0.000000 15 H 2.658037 3.725340 2.486035 1.084354 0.000000 16 H 3.265515 4.155594 3.623176 1.085753 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1205561 2.5648585 1.9344580 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0632417636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 -0.000238 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690770835 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 6.58D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-06 4.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.18D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.36D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118990 -0.000397676 -0.000074168 2 1 0.000075340 -0.000093155 -0.000139356 3 6 -0.000591024 0.000487711 -0.000168445 4 1 -0.000061711 0.000022198 -0.000015905 5 1 -0.000144854 0.000110769 0.000139647 6 6 -0.000007589 -0.000116293 0.000025441 7 1 -0.000005243 -0.000004762 0.000005106 8 1 0.000000972 -0.000010139 0.000007425 9 6 0.000120253 -0.000397305 0.000074151 10 1 -0.000075044 -0.000093401 0.000139354 11 6 0.000589473 0.000489582 0.000168466 12 1 0.000061641 0.000022393 0.000015906 13 1 0.000144503 0.000111236 -0.000139645 14 6 0.000007958 -0.000116269 -0.000025445 15 1 0.000005258 -0.000004745 -0.000005106 16 1 -0.000000940 -0.000010142 -0.000007426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591024 RMS 0.000193531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.147081658 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.37190 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542749 -0.013548 0.277592 2 1 0 -1.841412 0.110393 1.305123 3 6 0 -1.871993 -1.111322 -0.368641 4 1 0 -2.439147 -1.894463 0.097544 5 1 0 -1.583406 -1.275396 -1.390558 6 6 0 -0.722428 1.114407 -0.294938 7 1 0 -0.668010 1.031054 -1.374774 8 1 0 -1.197225 2.062586 -0.061230 9 6 0 1.542785 -0.008634 -0.277592 10 1 0 1.841052 0.116302 -1.305118 11 6 0 1.875515 -1.105385 0.368592 12 1 0 2.445153 -1.886699 -0.097628 13 1 0 1.587450 -1.270421 1.390502 14 6 0 0.718884 1.116684 0.294988 15 1 0 0.664731 1.033110 1.374821 16 1 0 1.190666 2.066377 0.061322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.315723 2.072441 0.000000 4 H 2.091360 2.415571 1.073453 0.000000 5 H 2.092042 3.041986 1.074485 1.824824 0.000000 6 C 1.507648 2.195533 2.506153 3.486325 2.766374 7 H 2.141653 3.066976 2.655495 3.723345 2.481514 8 H 2.131788 2.468391 3.259372 4.150399 3.613637 9 C 3.135087 3.737906 3.589557 4.421861 3.551964 10 H 3.737906 4.513750 4.021288 4.932620 3.697437 11 C 3.589557 4.021287 3.819341 4.394589 3.884282 12 H 4.421861 4.932619 4.394589 4.888204 4.274886 13 H 3.551964 3.697436 3.884282 4.274886 4.217660 14 C 2.528381 2.930547 3.480957 4.367968 3.723393 15 H 2.678128 2.671519 3.751429 4.453782 4.246250 16 H 3.441572 3.816597 4.434244 5.372626 4.579398 6 7 8 9 10 6 C 0.000000 7 H 1.084415 0.000000 8 H 1.085862 1.752007 0.000000 9 C 2.528381 2.678128 3.441572 0.000000 10 H 2.930548 2.671519 3.816597 1.077210 0.000000 11 C 3.480956 3.751428 4.434244 1.315723 2.072441 12 H 4.367968 4.453782 5.372625 2.091360 2.415571 13 H 3.723392 4.246250 4.579397 2.092042 3.041986 14 C 1.557369 2.172306 2.166356 1.507648 2.195533 15 H 2.172306 3.055564 2.566893 2.141653 3.066976 16 H 2.166356 2.566893 2.391037 2.131788 2.468391 11 12 13 14 15 11 C 0.000000 12 H 1.073453 0.000000 13 H 1.074485 1.824824 0.000000 14 C 2.506153 3.486325 2.766374 0.000000 15 H 2.655496 3.723345 2.481514 1.084415 0.000000 16 H 3.259372 4.150400 3.613638 1.085862 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1570093 2.5280801 1.9209986 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8116264246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000223 0.000000 Rot= 1.000000 0.000000 -0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690885637 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 3.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-04 6.14D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-06 4.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-12 1.23D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-15 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106029 -0.000425427 -0.000070856 2 1 0.000081820 -0.000103962 -0.000179592 3 6 -0.000471767 0.000487808 -0.000165954 4 1 -0.000050962 0.000014799 -0.000019645 5 1 -0.000138768 0.000120641 0.000182242 6 6 -0.000015458 -0.000084468 0.000046309 7 1 -0.000008759 0.000000559 0.000010756 8 1 0.000001666 -0.000011070 0.000012250 9 6 0.000107380 -0.000425095 0.000070837 10 1 -0.000081490 -0.000104231 0.000179590 11 6 0.000470215 0.000489300 0.000165976 12 1 0.000050915 0.000014960 0.000019646 13 1 0.000138385 0.000121090 -0.000182239 14 6 0.000015726 -0.000084417 -0.000046312 15 1 0.000008757 0.000000588 -0.000010756 16 1 -0.000001631 -0.000011074 -0.000012251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489300 RMS 0.000184310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.194267535 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.68611 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541725 -0.019116 0.278608 2 1 0 -1.819256 0.091637 1.313611 3 6 0 -1.895443 -1.102802 -0.378355 4 1 0 -2.461786 -1.887304 0.086486 5 1 0 -1.628905 -1.253489 -1.408394 6 6 0 -0.723187 1.110903 -0.292355 7 1 0 -0.672832 1.031376 -1.372742 8 1 0 -1.197943 2.058013 -0.053752 9 6 0 1.541778 -0.014205 -0.278609 10 1 0 1.818956 0.097476 -1.313607 11 6 0 1.898937 -1.096791 0.378306 12 1 0 2.467769 -1.879469 -0.086570 13 1 0 1.632879 -1.248370 1.408338 14 6 0 0.719654 1.113182 0.292405 15 1 0 0.669552 1.033447 1.372788 16 1 0 1.191398 2.061806 0.053844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077275 0.000000 3 C 1.315710 2.072496 0.000000 4 H 2.091303 2.415552 1.073436 0.000000 5 H 2.092188 3.042188 1.074583 1.824849 0.000000 6 C 1.507629 2.195313 2.506406 3.486472 2.766987 7 H 2.141370 3.068206 2.652978 3.721342 2.477085 8 H 2.131458 2.474337 3.253094 4.145177 3.603724 9 C 3.133449 3.720607 3.606866 4.435123 3.586847 10 H 3.720607 4.487638 4.013991 4.921825 3.704300 11 C 3.606866 4.013990 3.869095 4.441393 3.957591 12 H 4.435123 4.921824 4.441393 4.932598 4.349921 13 H 3.586846 3.704299 3.957591 4.349921 4.309668 14 C 2.529055 2.921041 3.492740 4.377999 3.742936 15 H 2.682324 2.661705 3.769517 4.471089 4.271762 16 H 3.442487 3.812167 4.441861 5.379804 4.591670 6 7 8 9 10 6 C 0.000000 7 H 1.084480 0.000000 8 H 1.085975 1.751987 0.000000 9 C 2.529055 2.682324 3.442487 0.000000 10 H 2.921041 2.661705 3.812167 1.077275 0.000000 11 C 3.492740 3.769517 4.441861 1.315710 2.072496 12 H 4.377999 4.471089 5.379804 2.091303 2.415552 13 H 3.742936 4.271762 4.591670 2.092188 3.042188 14 C 1.556835 2.172193 2.165573 1.507629 2.195313 15 H 2.172193 3.056130 2.563648 2.141370 3.068206 16 H 2.165573 2.563648 2.391766 2.131458 2.474337 11 12 13 14 15 11 C 0.000000 12 H 1.073436 0.000000 13 H 1.074583 1.824849 0.000000 14 C 2.506406 3.486472 2.766987 0.000000 15 H 2.652978 3.721342 2.477085 1.084480 0.000000 16 H 3.253094 4.145177 3.603724 1.085975 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1933270 2.4940979 1.9085729 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5839368597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000250 0.000000 Rot= 1.000000 0.000000 -0.000279 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690989358 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 3.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-04 5.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-06 3.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-10 2.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-12 1.30D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101091 -0.000439759 -0.000069835 2 1 0.000085188 -0.000109865 -0.000215831 3 6 -0.000383345 0.000483340 -0.000159828 4 1 -0.000042345 0.000010621 -0.000023643 5 1 -0.000132630 0.000126011 0.000220272 6 6 -0.000020414 -0.000060505 0.000057450 7 1 -0.000011288 0.000003683 0.000018023 8 1 0.000004022 -0.000014480 0.000014093 9 6 0.000102488 -0.000439441 0.000069816 10 1 -0.000084839 -0.000110145 0.000215828 11 6 0.000381807 0.000484550 0.000159850 12 1 0.000042311 0.000010755 0.000023643 13 1 0.000132229 0.000126443 -0.000220269 14 6 0.000020606 -0.000060438 -0.000057453 15 1 0.000011277 0.000003720 -0.000018023 16 1 -0.000003976 -0.000014491 -0.000014094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484550 RMS 0.000179494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 21 Maximum DWI gradient std dev = 0.238817612 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.00040 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539921 -0.025370 0.279555 2 1 0 -1.795552 0.070501 1.321710 3 6 0 -1.918012 -1.094011 -0.388369 4 1 0 -2.482745 -1.880751 0.074610 5 1 0 -1.674237 -1.229591 -1.426201 6 6 0 -0.724166 1.107774 -0.289173 7 1 0 -0.678704 1.033311 -1.370202 8 1 0 -1.199046 2.053332 -0.044230 9 6 0 1.539994 -0.020465 -0.279556 10 1 0 1.795319 0.076265 -1.321707 11 6 0 1.921479 -1.087929 0.388320 12 1 0 2.488707 -1.872850 -0.074693 13 1 0 1.678135 -1.224329 1.426146 14 6 0 0.720643 1.110056 0.289222 15 1 0 0.675418 1.035401 1.370249 16 1 0 1.192516 2.057130 0.044322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.315701 2.072548 0.000000 4 H 2.091257 2.415550 1.073421 0.000000 5 H 2.092317 3.042363 1.074665 1.824864 0.000000 6 C 1.507621 2.195164 2.506584 3.486577 2.767443 7 H 2.141074 3.069323 2.650543 3.719382 2.472842 8 H 2.131206 2.480571 3.246708 4.139930 3.593499 9 C 3.130256 3.701107 3.622450 4.446180 3.620505 10 H 3.701107 4.458928 4.003685 4.907284 3.708638 11 C 3.622450 4.003685 3.917266 4.485996 4.030102 12 H 4.446180 4.907284 4.485996 4.973700 4.423851 13 H 3.620505 3.708637 4.030102 4.423851 4.401626 14 C 2.529710 2.911690 3.504218 4.387787 3.761924 15 H 2.687485 2.653126 3.788537 4.489612 4.297813 16 H 3.443596 3.808801 4.448853 5.386591 4.602526 6 7 8 9 10 6 C 0.000000 7 H 1.084545 0.000000 8 H 1.086089 1.751971 0.000000 9 C 2.529710 2.687485 3.443596 0.000000 10 H 2.911690 2.653126 3.808801 1.077324 0.000000 11 C 3.504218 3.788537 4.448853 1.315701 2.072548 12 H 4.387787 4.489612 5.386591 2.091257 2.415550 13 H 3.761924 4.297813 4.602526 2.092317 3.042363 14 C 1.556284 2.172039 2.164755 1.507621 2.195164 15 H 2.172039 3.056750 2.559404 2.141074 3.069323 16 H 2.164755 2.559404 2.393204 2.131206 2.480571 11 12 13 14 15 11 C 0.000000 12 H 1.073421 0.000000 13 H 1.074665 1.824864 0.000000 14 C 2.506584 3.486577 2.767443 0.000000 15 H 2.650543 3.719382 2.472842 1.084545 0.000000 16 H 3.246708 4.139930 3.593499 1.086089 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2299842 2.4624417 1.8969508 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3766396239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000271 0.000000 Rot= 1.000000 0.000000 -0.000289 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084795 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-04 5.22D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-06 3.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-08 3.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-10 2.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-12 1.37D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100966 -0.000444382 -0.000070882 2 1 0.000085138 -0.000111483 -0.000245548 3 6 -0.000317788 0.000475800 -0.000150737 4 1 -0.000035632 0.000008627 -0.000027170 5 1 -0.000125366 0.000127240 0.000251253 6 6 -0.000023304 -0.000043311 0.000062266 7 1 -0.000012917 0.000005303 0.000024966 8 1 0.000006802 -0.000018623 0.000014156 9 6 0.000102377 -0.000444064 0.000070862 10 1 -0.000084784 -0.000111764 0.000245545 11 6 0.000316274 0.000476802 0.000150759 12 1 0.000035605 0.000008739 0.000027170 13 1 0.000124962 0.000127650 -0.000251249 14 6 0.000023441 -0.000043235 -0.000062267 15 1 0.000012900 0.000005345 -0.000024966 16 1 -0.000006742 -0.000018644 -0.000014157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476802 RMS 0.000176492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000414 at pt 23 Maximum DWI gradient std dev = 0.277442438 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 11.31476 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537554 -0.032151 0.280318 2 1 0 -1.770773 0.047538 1.329108 3 6 0 -1.939908 -1.084975 -0.398453 4 1 0 -2.502475 -1.874587 0.062234 5 1 0 -1.719360 -1.204128 -1.443542 6 6 0 -0.725280 1.104895 -0.285602 7 1 0 -0.685249 1.036409 -1.367304 8 1 0 -1.200396 2.048523 -0.033294 9 6 0 1.537648 -0.027253 -0.280319 10 1 0 1.770613 0.053224 -1.329105 11 6 0 1.943345 -1.078824 0.398405 12 1 0 2.508418 -1.866624 -0.062317 13 1 0 1.723177 -1.198723 1.443488 14 6 0 0.721766 1.107181 0.285651 15 1 0 0.681953 1.038520 1.367350 16 1 0 1.193881 2.052325 0.033385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077359 0.000000 3 C 1.315696 2.072597 0.000000 4 H 2.091220 2.415558 1.073407 0.000000 5 H 2.092433 3.042515 1.074732 1.824869 0.000000 6 C 1.507623 2.195073 2.506709 3.486650 2.767780 7 H 2.140771 3.070319 2.648228 3.717497 2.468847 8 H 2.131017 2.487048 3.240221 4.134650 3.582996 9 C 3.125893 3.679878 3.636775 4.455623 3.653248 10 H 3.679878 4.428040 3.991187 4.889944 3.711325 11 C 3.636775 3.991187 3.964174 4.528970 4.101692 12 H 4.455623 4.889944 4.528970 5.012447 4.496753 13 H 3.653248 3.711325 4.101692 4.496753 4.492887 14 C 2.530342 2.902480 3.515402 4.397338 3.780390 15 H 2.693360 2.645633 3.808077 4.508892 4.323990 16 H 3.444816 3.806211 4.455308 5.393007 4.612242 6 7 8 9 10 6 C 0.000000 7 H 1.084607 0.000000 8 H 1.086199 1.751951 0.000000 9 C 2.530342 2.693360 3.444816 0.000000 10 H 2.902480 2.645633 3.806211 1.077359 0.000000 11 C 3.515402 3.808077 4.455308 1.315696 2.072597 12 H 4.397338 4.508891 5.393007 2.091220 2.415558 13 H 3.780390 4.323990 4.612242 2.092433 3.042515 14 C 1.555723 2.171856 2.163921 1.507623 2.195073 15 H 2.171856 3.057381 2.554437 2.140771 3.070319 16 H 2.163921 2.554437 2.395209 2.131017 2.487048 11 12 13 14 15 11 C 0.000000 12 H 1.073407 0.000000 13 H 1.074732 1.824869 0.000000 14 C 2.506709 3.486650 2.767780 0.000000 15 H 2.648228 3.717497 2.468847 1.084607 0.000000 16 H 3.240221 4.134650 3.582996 1.086199 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2675157 2.4326145 1.8858969 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1857567220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000287 0.000000 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173596 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-02 3.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-06 3.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-08 3.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-10 2.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.44D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-15 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103764 -0.000442922 -0.000073643 2 1 0.000082116 -0.000109857 -0.000268828 3 6 -0.000267460 0.000466707 -0.000139224 4 1 -0.000030509 0.000007871 -0.000029856 5 1 -0.000116732 0.000125246 0.000275419 6 6 -0.000024714 -0.000031313 0.000063184 7 1 -0.000013770 0.000005961 0.000030611 8 1 0.000009302 -0.000022429 0.000013259 9 6 0.000105171 -0.000442595 0.000073623 10 1 -0.000081767 -0.000110129 0.000268824 11 6 0.000265975 0.000467549 0.000139245 12 1 0.000030484 0.000007966 0.000029856 13 1 0.000116334 0.000125629 -0.000275415 14 6 0.000024813 -0.000031232 -0.000063186 15 1 0.000013751 0.000006006 -0.000030611 16 1 -0.000009231 -0.000022458 -0.000013260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467549 RMS 0.000174015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000450 at pt 23 Maximum DWI gradient std dev = 0.310224531 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 11.62915 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534797 -0.039339 0.280818 2 1 0 -1.745275 0.023159 1.335590 3 6 0 -1.961316 -1.075702 -0.408454 4 1 0 -2.521354 -1.868632 0.049577 5 1 0 -1.764283 -1.177403 -1.460121 6 6 0 -0.726465 1.102165 -0.281796 7 1 0 -0.692193 1.040322 -1.364154 8 1 0 -1.201890 2.043562 -0.021411 9 6 0 1.534914 -0.034450 -0.280820 10 1 0 1.745193 0.028763 -1.335589 11 6 0 1.964723 -1.069484 0.408406 12 1 0 2.527278 -1.860610 -0.049660 13 1 0 1.768015 -1.171857 1.460069 14 6 0 0.722959 1.104455 0.281846 15 1 0 0.688885 1.042456 1.364201 16 1 0 1.195392 2.047370 0.021503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072645 0.000000 4 H 2.091191 2.415575 1.073393 0.000000 5 H 2.092540 3.042649 1.074788 1.824867 0.000000 6 C 1.507636 2.195032 2.506792 3.486699 2.768022 7 H 2.140464 3.071192 2.646053 3.715707 2.465136 8 H 2.130880 2.493742 3.233627 4.129321 3.572225 9 C 3.120670 3.657286 3.650222 4.463932 3.685349 10 H 3.657286 4.395292 3.977138 4.870546 3.713054 11 C 3.650221 3.977138 4.010122 4.570808 4.172354 12 H 4.463932 4.870545 4.570808 5.049613 4.568771 13 H 3.685349 3.713054 4.172354 4.568771 4.583086 14 C 2.530954 2.893399 3.526320 4.406672 3.798381 15 H 2.699770 2.639113 3.827853 4.528609 4.350012 16 H 3.446089 3.804179 4.461305 5.399079 4.621044 6 7 8 9 10 6 C 0.000000 7 H 1.084665 0.000000 8 H 1.086306 1.751925 0.000000 9 C 2.530954 2.699770 3.446089 0.000000 10 H 2.893399 2.639113 3.804179 1.077381 0.000000 11 C 3.526320 3.827853 4.461305 1.315699 2.072645 12 H 4.406672 4.528609 5.399079 2.091191 2.415575 13 H 3.798381 4.350012 4.621044 2.092540 3.042649 14 C 1.555162 2.171655 2.163085 1.507636 2.195032 15 H 2.171655 3.057990 2.548954 2.140464 3.071192 16 H 2.163085 2.548954 2.397669 2.130880 2.493742 11 12 13 14 15 11 C 0.000000 12 H 1.073393 0.000000 13 H 1.074788 1.824867 0.000000 14 C 2.506792 3.486699 2.768022 0.000000 15 H 2.646053 3.715707 2.465136 1.084665 0.000000 16 H 3.233627 4.129321 3.572225 1.086306 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3064030 2.4041995 1.8752153 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0078117426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000299 0.000000 Rot= 1.000000 0.000000 -0.000298 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256606 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 3.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-06 4.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-10 2.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-12 1.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108524 -0.000437696 -0.000077623 2 1 0.000076776 -0.000105891 -0.000286876 3 6 -0.000226129 0.000456710 -0.000125665 4 1 -0.000026559 0.000007730 -0.000031649 5 1 -0.000106815 0.000120891 0.000294137 6 6 -0.000025059 -0.000022915 0.000061658 7 1 -0.000014003 0.000006011 0.000034796 8 1 0.000011299 -0.000025504 0.000011843 9 6 0.000109914 -0.000437353 0.000077604 10 1 -0.000076439 -0.000106147 0.000286872 11 6 0.000224677 0.000457422 0.000125685 12 1 0.000026534 0.000007813 0.000031650 13 1 0.000106431 0.000121243 -0.000294133 14 6 0.000025132 -0.000022833 -0.000061659 15 1 0.000013984 0.000006057 -0.000034796 16 1 -0.000011217 -0.000025539 -0.000011844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457422 RMS 0.000171503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338975905 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 11.94355 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531777 -0.046852 0.281004 2 1 0 -1.719319 -0.002346 1.341015 3 6 0 -1.982379 -1.066197 -0.418271 4 1 0 -2.539665 -1.862755 0.036781 5 1 0 -1.809025 -1.149628 -1.475747 6 6 0 -0.727679 1.099505 -0.277864 7 1 0 -0.699346 1.044798 -1.360831 8 1 0 -1.203458 2.038430 -0.008914 9 6 0 1.531918 -0.041972 -0.281006 10 1 0 1.719318 0.003177 -1.341015 11 6 0 1.985756 -1.059912 0.418223 12 1 0 2.545571 -1.854675 -0.036863 13 1 0 1.812669 -1.143941 1.475696 14 6 0 0.724182 1.101799 0.277913 15 1 0 0.696023 1.046954 1.360878 16 1 0 1.196976 2.042243 0.009005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072695 0.000000 4 H 2.091169 2.415599 1.073380 0.000000 5 H 2.092643 3.042770 1.074834 1.824862 0.000000 6 C 1.507661 2.195039 2.506841 3.486729 2.768182 7 H 2.140155 3.071942 2.644030 3.714022 2.461727 8 H 2.130785 2.500637 3.226918 4.123928 3.561183 9 C 3.114820 3.633602 3.663081 4.471468 3.717016 10 H 3.633602 4.360910 3.962016 4.849635 3.714339 11 C 3.663081 3.962016 4.055349 4.611886 4.242115 12 H 4.471468 4.849635 4.611886 5.085776 4.640041 13 H 3.717016 3.714339 4.242115 4.640041 4.672014 14 C 2.531553 2.884444 3.536997 4.415815 3.815939 15 H 2.706591 2.633497 3.847677 4.548552 4.375692 16 H 3.447374 3.802548 4.466907 5.404837 4.629100 6 7 8 9 10 6 C 0.000000 7 H 1.084718 0.000000 8 H 1.086407 1.751889 0.000000 9 C 2.531553 2.706591 3.447374 0.000000 10 H 2.884444 2.633497 3.802548 1.077393 0.000000 11 C 3.536997 3.847677 4.466907 1.315709 2.072695 12 H 4.415815 4.548552 5.404837 2.091169 2.415599 13 H 3.815939 4.375692 4.629100 2.092643 3.042770 14 C 1.554605 2.171444 2.162254 1.507661 2.195039 15 H 2.171444 3.058556 2.543105 2.140155 3.071942 16 H 2.162254 2.543105 2.400504 2.130785 2.500637 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074834 1.824862 0.000000 14 C 2.506841 3.486729 2.768182 0.000000 15 H 2.644030 3.714022 2.461727 1.084718 0.000000 16 H 3.226918 4.123928 3.561183 1.086407 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3470402 2.3768843 1.8647590 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8400944489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= 0.000000 0.000308 0.000000 Rot= 1.000000 0.000000 -0.000298 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691334082 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 3.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-06 4.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-10 2.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114828 -0.000429755 -0.000082296 2 1 0.000069655 -0.000100171 -0.000300962 3 6 -0.000189114 0.000445676 -0.000110213 4 1 -0.000023366 0.000007854 -0.000032629 5 1 -0.000095730 0.000114750 0.000308814 6 6 -0.000024609 -0.000016802 0.000058416 7 1 -0.000013751 0.000005654 0.000037708 8 1 0.000012807 -0.000027806 0.000010093 9 6 0.000116193 -0.000429392 0.000082277 10 1 -0.000069336 -0.000100405 0.000300957 11 6 0.000187697 0.000446270 0.000110233 12 1 0.000023341 0.000007927 0.000032629 13 1 0.000095365 0.000115067 -0.000308809 14 6 0.000024662 -0.000016721 -0.000058417 15 1 0.000013733 0.000005700 -0.000037708 16 1 -0.000012718 -0.000027846 -0.000010094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446270 RMS 0.000168696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000452 at pt 46 Maximum DWI gradient std dev = 0.366237187 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 12.25795 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528591 -0.054628 0.280838 2 1 0 -1.693099 -0.028764 1.345287 3 6 0 -2.003203 -1.056458 -0.427836 4 1 0 -2.557621 -1.856857 0.023939 5 1 0 -1.853594 -1.120953 -1.490291 6 6 0 -0.728894 1.096860 -0.273881 7 1 0 -0.706576 1.049655 -1.357390 8 1 0 -1.205050 2.033112 0.003965 9 6 0 1.528757 -0.049758 -0.280840 10 1 0 1.693182 -0.023325 -1.345288 11 6 0 2.006550 -1.050107 0.427789 12 1 0 2.563507 -1.848720 -0.024021 13 1 0 1.857146 -1.115125 1.490241 14 6 0 0.725406 1.099158 0.273930 15 1 0 0.703237 1.051834 1.357437 16 1 0 1.198584 2.036930 -0.003874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315728 2.072748 0.000000 4 H 2.091155 2.415633 1.073367 0.000000 5 H 2.092743 3.042883 1.074873 1.824856 0.000000 6 C 1.507698 2.195091 2.506859 3.486744 2.768267 7 H 2.139846 3.072569 2.642163 3.712445 2.458629 8 H 2.130726 2.507722 3.220084 4.118459 3.549864 9 C 3.108519 3.609029 3.675568 4.478502 3.748404 10 H 3.609029 4.325058 3.946181 4.827623 3.715567 11 C 3.675568 3.946181 4.100031 4.652482 4.311005 12 H 4.478502 4.827623 4.652482 5.121359 4.710666 13 H 3.748404 3.715567 4.311005 4.710666 4.759538 14 C 2.532148 2.875619 3.547459 4.424792 3.833094 15 H 2.713740 2.628739 3.867417 4.568577 4.400903 16 H 3.448647 3.801206 4.472163 5.410308 4.636535 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 H 1.086503 1.751842 0.000000 9 C 2.532148 2.713740 3.448647 0.000000 10 H 2.875619 2.628739 3.801206 1.077397 0.000000 11 C 3.547459 3.867417 4.472163 1.315728 2.072748 12 H 4.424792 4.568577 5.410308 2.091155 2.415633 13 H 3.833094 4.400903 4.636535 2.092743 3.042883 14 C 1.554056 2.171227 2.161437 1.507698 2.195091 15 H 2.171227 3.059063 2.536997 2.139846 3.072569 16 H 2.161437 2.536997 2.403650 2.130726 2.507722 11 12 13 14 15 11 C 0.000000 12 H 1.073367 0.000000 13 H 1.074873 1.824856 0.000000 14 C 2.506859 3.486744 2.768267 0.000000 15 H 2.642163 3.712445 2.458629 1.084767 0.000000 16 H 3.220084 4.118459 3.549864 1.086503 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3897467 2.3504407 1.8544204 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6805391024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= -0.000001 0.000316 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405817 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-06 4.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-08 3.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-10 2.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122549 -0.000419329 -0.000087176 2 1 0.000061095 -0.000093004 -0.000311982 3 6 -0.000152997 0.000433033 -0.000092826 4 1 -0.000020584 0.000008046 -0.000032871 5 1 -0.000083509 0.000107121 0.000320462 6 6 -0.000023514 -0.000012010 0.000053743 7 1 -0.000013102 0.000004994 0.000039578 8 1 0.000013907 -0.000029392 0.000008066 9 6 0.000123881 -0.000418942 0.000087158 10 1 -0.000060800 -0.000093211 0.000311978 11 6 0.000151621 0.000433513 0.000092846 12 1 0.000020558 0.000008110 0.000032871 13 1 0.000083168 0.000107401 -0.000320457 14 6 0.000023552 -0.000011933 -0.000053744 15 1 0.000013086 0.000005038 -0.000039578 16 1 -0.000013813 -0.000029436 -0.000008068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433513 RMS 0.000165441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394727493 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 12.57236 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525320 -0.062620 0.280296 2 1 0 -1.666780 -0.055929 1.348340 3 6 0 -2.023871 -1.046486 -0.437103 4 1 0 -2.575386 -1.850861 0.011119 5 1 0 -1.897989 -1.091496 -1.503664 6 6 0 -0.730090 1.094184 -0.269902 7 1 0 -0.713782 1.054751 -1.353874 8 1 0 -1.206630 2.027596 0.017044 9 6 0 1.525511 -0.057761 -0.280299 10 1 0 1.666950 -0.050573 -1.348343 11 6 0 2.027186 -1.040070 0.437057 12 1 0 2.581253 -1.842669 -0.011201 13 1 0 1.901448 -1.085527 1.503616 14 6 0 0.726610 1.096486 0.269951 15 1 0 0.710427 1.056953 1.353921 16 1 0 1.200182 2.031420 -0.016953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315754 2.072806 0.000000 4 H 2.091149 2.415680 1.073356 0.000000 5 H 2.092841 3.042990 1.074907 1.824848 0.000000 6 C 1.507748 2.195190 2.506849 3.486744 2.768277 7 H 2.139538 3.073074 2.640454 3.710978 2.455842 8 H 2.130696 2.514989 3.213116 4.112902 3.538257 9 C 3.101912 3.583740 3.687856 4.485253 3.779628 10 H 3.583740 4.287877 3.929931 4.804850 3.717047 11 C 3.687856 3.929931 4.144304 4.692811 4.379046 12 H 4.485253 4.804850 4.692811 5.156694 4.780724 13 H 3.779628 3.717047 4.379046 4.780724 4.845564 14 C 2.532750 2.866932 3.557724 4.433625 3.849870 15 H 2.721154 2.624815 3.886980 4.588580 4.425547 16 H 3.449887 3.800069 4.477114 5.415516 4.643445 6 7 8 9 10 6 C 0.000000 7 H 1.084812 0.000000 8 H 1.086594 1.751783 0.000000 9 C 2.532750 2.721154 3.449887 0.000000 10 H 2.866932 2.624815 3.800069 1.077392 0.000000 11 C 3.557724 3.886980 4.477114 1.315754 2.072806 12 H 4.433625 4.588580 5.415516 2.091149 2.415680 13 H 3.849870 4.425547 4.643445 2.092841 3.042990 14 C 1.553519 2.171009 2.160635 1.507748 2.195190 15 H 2.171009 3.059499 2.530711 2.139538 3.073074 16 H 2.160635 2.530711 2.407055 2.130696 2.514989 11 12 13 14 15 11 C 0.000000 12 H 1.073356 0.000000 13 H 1.074907 1.824848 0.000000 14 C 2.506849 3.486744 2.768277 0.000000 15 H 2.640454 3.710978 2.455842 1.084812 0.000000 16 H 3.213116 4.112902 3.538257 1.086594 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4347968 2.3246930 1.8441165 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5274745008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= -0.000001 0.000324 0.000000 Rot= 1.000000 0.000000 -0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691471220 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 3.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-06 4.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-08 3.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-10 2.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.62D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131698 -0.000406221 -0.000091846 2 1 0.000051279 -0.000084524 -0.000320372 3 6 -0.000115273 0.000418043 -0.000073336 4 1 -0.000017952 0.000008181 -0.000032395 5 1 -0.000070116 0.000098125 0.000329610 6 6 -0.000021845 -0.000007870 0.000047688 7 1 -0.000012102 0.000004083 0.000040553 8 1 0.000014662 -0.000030297 0.000005766 9 6 0.000132988 -0.000405805 0.000091828 10 1 -0.000051011 -0.000084701 0.000320368 11 6 0.000113944 0.000418405 0.000073355 12 1 0.000017926 0.000008237 0.000032396 13 1 0.000069804 0.000098362 -0.000329606 14 6 0.000021870 -0.000007798 -0.000047689 15 1 0.000012089 0.000004124 -0.000040553 16 1 -0.000014565 -0.000030343 -0.000005767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418405 RMS 0.000161639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427581708 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 12.88676 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522037 -0.070785 0.279359 2 1 0 -1.640520 -0.083688 1.350127 3 6 0 -2.044453 -1.036280 -0.446034 4 1 0 -2.593111 -1.844698 -0.001621 5 1 0 -1.942202 -1.061362 -1.515801 6 6 0 -0.731249 1.091435 -0.265980 7 1 0 -0.720875 1.059959 -1.350326 8 1 0 -1.208171 2.021875 0.030162 9 6 0 1.522254 -0.065936 -0.279362 10 1 0 1.640777 -0.078416 -1.350131 11 6 0 2.047736 -1.029799 0.445988 12 1 0 2.598959 -1.836451 0.001539 13 1 0 1.945564 -1.055254 1.515754 14 6 0 0.727777 1.093741 0.266029 15 1 0 0.717504 1.062183 1.350373 16 1 0 1.201741 2.025705 -0.030072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072870 0.000000 4 H 2.091152 2.415742 1.073344 0.000000 5 H 2.092936 3.043091 1.074935 1.824839 0.000000 6 C 1.507813 2.195335 2.506811 3.486732 2.768212 7 H 2.139233 3.073454 2.638905 3.709623 2.453370 8 H 2.130689 2.522425 3.206001 4.107245 3.526352 9 C 3.095142 3.557906 3.700102 4.491922 3.810789 10 H 3.557906 4.249510 3.913543 4.781636 3.719055 11 C 3.700102 3.913543 4.188288 4.733061 4.446258 12 H 4.491922 4.781636 4.733061 5.192077 4.850280 13 H 3.810789 3.719055 4.446258 4.850280 4.930019 14 C 2.533370 2.858398 3.567813 4.442338 3.866288 15 H 2.728778 2.621697 3.906282 4.608473 4.449543 16 H 3.451084 3.799070 4.481802 5.420491 4.649919 6 7 8 9 10 6 C 0.000000 7 H 1.084852 0.000000 8 H 1.086679 1.751710 0.000000 9 C 2.533370 2.728778 3.451084 0.000000 10 H 2.858398 2.621697 3.799070 1.077380 0.000000 11 C 3.567813 3.906282 4.481802 1.315787 2.072870 12 H 4.442338 4.608473 5.420491 2.091152 2.415742 13 H 3.866288 4.449543 4.649919 2.092936 3.043091 14 C 1.552996 2.170792 2.159852 1.507813 2.195335 15 H 2.170792 3.059855 2.524319 2.139233 3.073454 16 H 2.159852 2.524319 2.410667 2.130689 2.522425 11 12 13 14 15 11 C 0.000000 12 H 1.073344 0.000000 13 H 1.074935 1.824839 0.000000 14 C 2.506811 3.486732 2.768212 0.000000 15 H 2.638905 3.709623 2.453370 1.084852 0.000000 16 H 3.206001 4.107245 3.526352 1.086679 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4824526 2.2994882 1.8337747 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3793706973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= -0.000001 0.000330 0.000000 Rot= 1.000000 0.000000 -0.000291 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529374 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-04 6.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 4.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.61D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-15 8.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142296 -0.000390076 -0.000095945 2 1 0.000040304 -0.000074789 -0.000326124 3 6 -0.000074052 0.000399953 -0.000051540 4 1 -0.000015278 0.000008153 -0.000031158 5 1 -0.000055491 0.000087790 0.000336332 6 6 -0.000019631 -0.000003914 0.000040220 7 1 -0.000010771 0.000002957 0.000040668 8 1 0.000015090 -0.000030487 0.000003198 9 6 0.000143535 -0.000389627 0.000095927 10 1 -0.000040066 -0.000074931 0.000326121 11 6 0.000072781 0.000400184 0.000051558 12 1 0.000015252 0.000008200 0.000031159 13 1 0.000055212 0.000087981 -0.000336328 14 6 0.000019644 -0.000003850 -0.000040220 15 1 0.000010761 0.000002993 -0.000040668 16 1 -0.000014993 -0.000030535 -0.000003199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400184 RMS 0.000157246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468875339 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 13.20117 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518826 -0.079080 0.278012 2 1 0 -1.614493 -0.111882 1.350615 3 6 0 -2.065026 -1.025841 -0.454593 4 1 0 -2.610954 -1.838292 -0.014218 5 1 0 -1.986215 -1.030666 -1.526648 6 6 0 -0.732354 1.088570 -0.262169 7 1 0 -0.727761 1.065143 -1.346793 8 1 0 -1.209644 2.015942 0.043150 9 6 0 1.519069 -0.074241 -0.278016 10 1 0 1.614841 -0.106691 -1.350620 11 6 0 2.068275 -1.019295 0.454547 12 1 0 2.616782 -1.829988 0.014136 13 1 0 1.989480 -1.024418 1.526602 14 6 0 0.728891 1.090879 0.262217 15 1 0 0.724373 1.067390 1.346841 16 1 0 1.203233 2.019777 -0.043060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315828 2.072939 0.000000 4 H 2.091165 2.415822 1.073334 0.000000 5 H 2.093028 3.043186 1.074959 1.824830 0.000000 6 C 1.507892 2.195524 2.506746 3.486709 2.768074 7 H 2.138930 3.073710 2.637520 3.708384 2.451218 8 H 2.130697 2.530020 3.198729 4.101473 3.514135 9 C 3.088364 3.531723 3.712474 4.498728 3.841985 10 H 3.531723 4.210142 3.897322 4.758335 3.721870 11 C 3.712474 3.897322 4.232110 4.773435 4.512666 12 H 4.498728 4.758335 4.773435 5.227819 4.919401 13 H 3.841985 3.721870 4.512666 4.919401 5.012836 14 C 2.534025 2.850034 3.577750 4.450958 3.882370 15 H 2.736554 2.619350 3.925242 4.628161 4.472814 16 H 3.452230 3.798142 4.486275 5.425270 4.656051 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086759 1.751620 0.000000 9 C 2.534025 2.736554 3.452230 0.000000 10 H 2.850034 2.619350 3.798142 1.077360 0.000000 11 C 3.577750 3.925242 4.486275 1.315828 2.072939 12 H 4.450958 4.628161 5.425270 2.091165 2.415822 13 H 3.882370 4.472814 4.656051 2.093028 3.043186 14 C 1.552489 2.170579 2.159086 1.507892 2.195524 15 H 2.170579 3.060125 2.517893 2.138930 3.073710 16 H 2.159086 2.517893 2.414420 2.130697 2.530020 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074959 1.824830 0.000000 14 C 2.506746 3.486709 2.768074 0.000000 15 H 2.637520 3.708384 2.451218 1.084887 0.000000 16 H 3.198729 4.101473 3.514135 1.086759 1.751620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5329962 2.2746711 1.8233217 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2346104642 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)ii.chk" B after Tr= -0.000001 0.000336 0.000000 Rot= 1.000000 0.000000 -0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691579099 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 3.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 4.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-15 7.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154244 -0.000370546 -0.000099168 2 1 0.000028256 -0.000063867 -0.000328813 3 6 -0.000027844 0.000378056 -0.000027276 4 1 -0.000012412 0.000007845 -0.000029058 5 1 -0.000039597 0.000076142 0.000340263 6 6 -0.000016899 0.000000214 0.000031350 7 1 -0.000009119 0.000001667 0.000039846 8 1 0.000015156 -0.000029853 0.000000408 9 6 0.000155420 -0.000370058 0.000099152 10 1 -0.000028053 -0.000063972 0.000328810 11 6 0.000026643 0.000378142 0.000027293 12 1 0.000012387 0.000007883 0.000029058 13 1 0.000039355 0.000076283 -0.000340259 14 6 0.000016898 0.000000269 -0.000031350 15 1 0.000009113 0.000001697 -0.000039845 16 1 -0.000015061 -0.000029901 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378142 RMS 0.000152293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524877656 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 13.51557 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00121 0.31442 3 -0.00462 0.62877 4 -0.00960 0.94310 5 -0.01546 1.25742 6 -0.02162 1.57171 7 -0.02763 1.88599 8 -0.03321 2.20020 9 -0.03819 2.51432 10 -0.04253 2.82833 11 -0.04627 3.14233 12 -0.04953 3.45645 13 -0.05238 3.77070 14 -0.05490 4.08504 15 -0.05711 4.39941 16 -0.05907 4.71379 17 -0.06079 5.02819 18 -0.06230 5.34258 19 -0.06363 5.65698 20 -0.06481 5.97137 21 -0.06584 6.28577 22 -0.06674 6.60017 23 -0.06754 6.91458 24 -0.06823 7.22900 25 -0.06884 7.54343 26 -0.06936 7.85785 27 -0.06981 8.17227 28 -0.07018 8.48666 29 -0.07050 8.80102 30 -0.07077 9.11532 31 -0.07099 9.42954 32 -0.07117 9.74368 33 -0.07132 10.05777 34 -0.07145 10.37190 35 -0.07156 10.68611 36 -0.07167 11.00040 37 -0.07176 11.31476 38 -0.07185 11.62915 39 -0.07194 11.94355 40 -0.07201 12.25795 41 -0.07208 12.57236 42 -0.07215 12.88676 43 -0.07221 13.20117 44 -0.07226 13.51557 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518826 -0.079080 0.278012 2 1 0 -1.614493 -0.111882 1.350615 3 6 0 -2.065026 -1.025841 -0.454593 4 1 0 -2.610954 -1.838292 -0.014218 5 1 0 -1.986215 -1.030666 -1.526648 6 6 0 -0.732354 1.088570 -0.262169 7 1 0 -0.727761 1.065143 -1.346793 8 1 0 -1.209644 2.015942 0.043150 9 6 0 1.519069 -0.074241 -0.278016 10 1 0 1.614841 -0.106691 -1.350620 11 6 0 2.068275 -1.019295 0.454547 12 1 0 2.616782 -1.829988 0.014136 13 1 0 1.989480 -1.024418 1.526602 14 6 0 0.728891 1.090879 0.262217 15 1 0 0.724373 1.067390 1.346841 16 1 0 1.203233 2.019777 -0.043060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315828 2.072939 0.000000 4 H 2.091165 2.415822 1.073334 0.000000 5 H 2.093028 3.043186 1.074959 1.824830 0.000000 6 C 1.507892 2.195524 2.506746 3.486709 2.768074 7 H 2.138930 3.073710 2.637520 3.708384 2.451218 8 H 2.130697 2.530020 3.198729 4.101473 3.514135 9 C 3.088364 3.531723 3.712474 4.498728 3.841985 10 H 3.531723 4.210142 3.897322 4.758335 3.721870 11 C 3.712474 3.897322 4.232110 4.773435 4.512666 12 H 4.498728 4.758335 4.773435 5.227819 4.919401 13 H 3.841985 3.721870 4.512666 4.919401 5.012836 14 C 2.534025 2.850034 3.577750 4.450958 3.882370 15 H 2.736554 2.619350 3.925242 4.628161 4.472814 16 H 3.452230 3.798142 4.486275 5.425270 4.656051 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086759 1.751620 0.000000 9 C 2.534025 2.736554 3.452230 0.000000 10 H 2.850034 2.619350 3.798142 1.077360 0.000000 11 C 3.577750 3.925242 4.486275 1.315828 2.072939 12 H 4.450958 4.628161 5.425270 2.091165 2.415822 13 H 3.882370 4.472814 4.656051 2.093028 3.043186 14 C 1.552489 2.170579 2.159086 1.507892 2.195524 15 H 2.170579 3.060125 2.517893 2.138930 3.073710 16 H 2.159086 2.517893 2.414420 2.130697 2.530020 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074959 1.824830 0.000000 14 C 2.506746 3.486709 2.768074 0.000000 15 H 2.637520 3.708384 2.451218 1.084887 0.000000 16 H 3.198729 4.101473 3.514135 1.086759 1.751620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5329962 2.2746711 1.8233217 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71655 1.77844 1.97616 2.18225 2.27656 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267893 0.398271 0.548313 -0.051179 -0.054759 0.268841 2 H 0.398271 0.462421 -0.040425 -0.002170 0.002328 -0.041344 3 C 0.548313 -0.040425 5.185865 0.396278 0.399826 -0.078619 4 H -0.051179 -0.002170 0.396278 0.467698 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471517 -0.002003 6 C 0.268841 -0.041344 -0.078619 0.002621 -0.002003 5.459645 7 H -0.049951 0.002264 0.001887 0.000054 0.002350 0.391173 8 H -0.048456 -0.000441 0.000914 -0.000063 0.000067 0.387636 9 C 0.001076 0.000144 0.000818 0.000007 0.000060 -0.091707 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C 0.000818 0.000025 -0.000011 0.000009 0.000002 0.000743 12 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 13 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 14 C -0.091707 -0.000211 0.000743 -0.000071 -0.000006 0.246648 15 H -0.001501 0.001932 0.000117 0.000000 0.000006 -0.041275 16 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044729 7 8 9 10 11 12 1 C -0.049951 -0.048456 0.001076 0.000144 0.000818 0.000007 2 H 0.002264 -0.000441 0.000144 0.000013 0.000025 0.000000 3 C 0.001887 0.000914 0.000818 0.000025 -0.000011 0.000009 4 H 0.000054 -0.000063 0.000007 0.000000 0.000009 0.000000 5 H 0.002350 0.000067 0.000060 0.000032 0.000002 0.000000 6 C 0.391173 0.387636 -0.091707 -0.000211 0.000743 -0.000071 7 H 0.500307 -0.023299 -0.001501 0.001932 0.000117 0.000000 8 H -0.023299 0.504487 0.003914 -0.000032 -0.000048 0.000001 9 C -0.001501 0.003914 5.267893 0.398271 0.548313 -0.051179 10 H 0.001932 -0.000032 0.398271 0.462421 -0.040425 -0.002170 11 C 0.000117 -0.000048 0.548313 -0.040425 5.185865 0.396278 12 H 0.000000 0.000001 -0.051179 -0.002170 0.396278 0.467698 13 H 0.000006 0.000000 -0.054759 0.002328 0.399826 -0.021811 14 C -0.041275 -0.044729 0.268841 -0.041344 -0.078619 0.002621 15 H 0.002894 -0.000989 -0.049951 0.002264 0.001887 0.000054 16 H -0.000989 -0.001539 -0.048456 -0.000441 0.000914 -0.000063 13 14 15 16 1 C 0.000060 -0.091707 -0.001501 0.003914 2 H 0.000032 -0.000211 0.001932 -0.000032 3 C 0.000002 0.000743 0.000117 -0.000048 4 H 0.000000 -0.000071 0.000000 0.000001 5 H 0.000000 -0.000006 0.000006 0.000000 6 C -0.000006 0.246648 -0.041275 -0.044729 7 H 0.000006 -0.041275 0.002894 -0.000989 8 H 0.000000 -0.044729 -0.000989 -0.001539 9 C -0.054759 0.268841 -0.049951 -0.048456 10 H 0.002328 -0.041344 0.002264 -0.000441 11 C 0.399826 -0.078619 0.001887 0.000914 12 H -0.021811 0.002621 0.000054 -0.000063 13 H 0.471517 -0.002003 0.002350 0.000067 14 C -0.002003 5.459645 0.391173 0.387636 15 H 0.002350 0.391173 0.500307 -0.023299 16 H 0.000067 0.387636 -0.023299 0.504487 Mulliken charges: 1 1 C -0.191786 2 H 0.217193 3 C -0.415693 4 H 0.208625 5 H 0.202392 6 C -0.457341 7 H 0.214033 8 H 0.222577 9 C -0.191786 10 H 0.217193 11 C -0.415693 12 H 0.208625 13 H 0.202392 14 C -0.457341 15 H 0.214033 16 H 0.222577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025407 3 C -0.004676 6 C -0.020731 9 C 0.025407 11 C -0.004676 14 C -0.020731 APT charges: 1 1 C -0.480135 2 H 0.423323 3 C -0.903165 4 H 0.595984 5 H 0.394941 6 C -0.914513 7 H 0.382135 8 H 0.501428 9 C -0.480135 10 H 0.423323 11 C -0.903165 12 H 0.595984 13 H 0.394941 14 C -0.914513 15 H 0.382135 16 H 0.501428 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056811 3 C 0.087760 6 C -0.030949 9 C -0.056811 11 C 0.087760 14 C -0.030949 Electronic spatial extent (au): = 723.7197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1946 ZZ= -36.3206 XY= -0.0059 XZ= -0.5869 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6264 ZZ= 2.5004 XY= -0.0059 XZ= -0.5869 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0366 YYY= 0.6049 ZZZ= -0.0001 XYY= -0.0253 XXY= -7.6830 XXZ= 0.0028 XZZ= 0.0018 YZZ= -1.1667 YYZ= -0.0029 XYZ= -0.9334 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2464 YYYY= -258.7808 ZZZZ= -99.8052 XXXY= -0.4518 XXXZ= -37.9622 YYYX= -0.2161 YYYZ= -0.0565 ZZZX= -28.6434 ZZZY= -0.0475 XXYY= -131.7747 XXZZ= -117.7575 YYZZ= -63.0199 XXYZ= -0.0240 YYXZ= -11.5234 ZZXY= -0.0868 N-N= 2.192346104642D+02 E-N=-9.767304816135D+02 KE= 2.312753246255D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.616 -0.025 52.550 4.480 0.007 52.012 This type of calculation cannot be archived. RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 5 minutes 43.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 15:20:25 2016.